2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfinyl]pyridine (CED0230291)

Record Information

Version

1.0

Creation Date

2026-08-26 18:07:43 UTC

Update Date

2026-08-26 18:07:43 UTC

SynCED ID

CED0230291

Secondary Accession Numbers

CHEM274080

Identification

Common Name

2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfinyl]pyridine

Class

Small Molecule

Description

2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfinyl]pyridine belongs to the aryl thioethers, a subclass of thioethers within the organic compounds. It has the formula C10H13N5OS2 and an average molecular weight of 283.40 g/mol. This substance is further classified as an organosulfur compound.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₃N₅OS₂

Average Molecular Mass

Not Available

Monoisotopic Mass

283.056 g/mol

CAS Registry Number

80087-19-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CN1C(=NN=N1)SCCCS(=O)C2=CC=CC=N2

InChI Identifier

InChI=1S/C10H13N5OS2/c1-15-10(12-13-14-15)17-7-4-8-18(16)9-5-2-3-6-11-9/h2-3,5-6H,4,7-8H2,1H3

InChI Key

VOXQTLOEQYFOPR-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
746.0 Log mg/kg [420:1300]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	dTDP-4-dehydrorhamnose 3,5-epimerase	P9WH10	Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.253 Low confidence Statistical Significance 7.40e-04 Supporting Reference Compounds 1 E-value 5.76084
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.256 Low confidence Statistical Significance 0.3511 Supporting Reference Compounds 1103 E-value 2733.52
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.256 Low confidence Statistical Significance 0.3102 Supporting Reference Compounds 861 E-value 2414.65
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.256 Low confidence Statistical Significance 0.6819 Supporting Reference Compounds 1538 E-value 5308.85
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.256 Low confidence Statistical Significance 0.5091 Supporting Reference Compounds 825 E-value 3963.46
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.256 Low confidence Statistical Significance 0.616 Supporting Reference Compounds 1130 E-value 4795.28
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.28 Low confidence Statistical Significance 0.2519 Supporting Reference Compounds 528 E-value 1960.94
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.28 Low confidence Statistical Significance 0.405 Supporting Reference Compounds 823 E-value 3153.28
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.256 Low confidence Statistical Significance 0.5216 Supporting Reference Compounds 793 E-value 4060.69
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.256 Low confidence Statistical Significance 0.7388 Supporting Reference Compounds 1498 E-value 5751.42
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.256 Low confidence Statistical Significance 0.7394 Supporting Reference Compounds 1245 E-value 5756.25
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.28 Low confidence Statistical Significance 0.3425 Supporting Reference Compounds 541 E-value 2666.65
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.25 Low confidence Statistical Significance 0.388 Supporting Reference Compounds 507 E-value 3020.32
Click to view 3D structure	Interleukin-15	P48346	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.244 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 3 E-value 19.8516
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.25 Low confidence Statistical Significance 0.5057 Supporting Reference Compounds 953 E-value 3937.15
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.28 Low confidence Statistical Significance 0.2922 Supporting Reference Compounds 380 E-value 2274.75
Click to view 3D structure	Histamine H2 receptor	P25021	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.2628 Supporting Reference Compounds 256 E-value 2046.27
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.3376 Supporting Reference Compounds 376 E-value 2627.96
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.25 Low confidence Statistical Significance 0.3206 Supporting Reference Compounds 310 E-value 2495.85
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.25 Low confidence Statistical Significance 0.4321 Supporting Reference Compounds 565 E-value 3363.71
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.25 Low confidence Statistical Significance 0.3132 Supporting Reference Compounds 386 E-value 2438.0
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.25 Low confidence Statistical Significance 0.6087 Supporting Reference Compounds 955 E-value 4738.37
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.25 Low confidence Statistical Significance 0.5664 Supporting Reference Compounds 686 E-value 4409.77
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.25 Low confidence Statistical Significance 0.3213 Supporting Reference Compounds 298 E-value 2501.22
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.25 Low confidence Statistical Significance 0.4605 Supporting Reference Compounds 524 E-value 3584.72