5-methyl-2,4-bis(oxiran-2-ylmethyl)-1,2,4-triazol-3-one (CED0315030)

Record Information

Version

1.0

Creation Date

2026-09-01 15:29:34 UTC

Update Date

2026-09-01 15:29:34 UTC

SynCED ID

CED0315030

Secondary Accession Numbers

CHEM360963

Identification

Common Name

5-methyl-2,4-bis(oxiran-2-ylmethyl)-1,2,4-triazol-3-one

Class

Small Molecule

Description

5-methyl-2,4-bis(oxiran-2-ylmethyl)-1,2,4-triazol-3-one is a chemical compound with the formula C9H13N3O3. It has an average molecular weight of 211.22 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₃N₃O₃

Average Molecular Mass

Not Available

Monoisotopic Mass

211.096 g/mol

CAS Registry Number

86548-95-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=NN(C(=O)N1CC2CO2)CC3CO3

InChI Identifier

InChI=1S/C9H13N3O3/c1-6-10-12(3-8-5-15-8)9(13)11(6)2-7-4-14-7/h7-8H,2-5H2,1H3

InChI Key

JEACHLMQCZGTIH-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
616.0 Log mg/kg [350:1100]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available

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	Acetyl-CoA carboxylase	Q3V4E6	Zea mays	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 1 E-value 15.1806
Click to view 3D structure	Adenosine receptor A2b	P29275	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.238 Low confidence Statistical Significance 0.3636 Supporting Reference Compounds 187 E-value 2830.44
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.231 Low confidence Statistical Significance 0.6341 Supporting Reference Compounds 373 E-value 4936.57
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.216 Low confidence Statistical Significance 0.335 Supporting Reference Compounds 221 E-value 2608.03
Click to view 3D structure	Complement decay-accelerating factor	P08174	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0131 Supporting Reference Compounds 1 E-value 101.905
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.204 Low confidence Statistical Significance 0.5863 Supporting Reference Compounds 302 E-value 4564.61
Click to view 3D structure	Adenosine receptor A1	P47745	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.204 Low confidence Statistical Significance 0.0322 Supporting Reference Compounds 38 E-value 250.986
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.231 Low confidence Statistical Significance 0.6339 Supporting Reference Compounds 297 E-value 4935.17
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.197 Low confidence Statistical Significance 0.9574 Supporting Reference Compounds 1498 E-value 7453.28
Click to view 3D structure	Regulator of G-protein signaling 4	P49798	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.204 Low confidence Statistical Significance 0.0122 Supporting Reference Compounds 3 E-value 94.6646
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.231 Low confidence Statistical Significance 0.6455 Supporting Reference Compounds 266 E-value 5025.09
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.238 Low confidence Statistical Significance 0.9563 Supporting Reference Compounds 1245 E-value 7444.49
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.204 Low confidence Statistical Significance 0.669 Supporting Reference Compounds 303 E-value 5208.11
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.204 Low confidence Statistical Significance 0.6912 Supporting Reference Compounds 391 E-value 5380.78
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.206 Low confidence Statistical Significance 0.8702 Supporting Reference Compounds 823 E-value 6774.52
Click to view 3D structure	Adenosine receptor A2a	P30543	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.204 Low confidence Statistical Significance 0.4199 Supporting Reference Compounds 174 E-value 3268.81
Click to view 3D structure	Growth hormone secretagogue receptor type 1	Q92847	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.206 Low confidence Statistical Significance 0.3819 Supporting Reference Compounds 53 E-value 2972.91
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.231 Low confidence Statistical Significance 0.7893 Supporting Reference Compounds 385 E-value 6144.72
Click to view 3D structure	cGMP-specific 3',5'-cyclic phosphodiesterase	O76074	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.217 Low confidence Statistical Significance 0.6107 Supporting Reference Compounds 183 E-value 4754.56
Click to view 3D structure	Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B	Q01064	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.217 Low confidence Statistical Significance 0.2579 Supporting Reference Compounds 65 E-value 2007.5
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.206 Low confidence Statistical Significance 0.955 Supporting Reference Compounds 1130 E-value 7434.83
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.2 Low confidence Statistical Significance 0.9712 Supporting Reference Compounds 1538 E-value 7560.72
Click to view 3D structure	Adenosine receptor A1	P28190	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.204 Low confidence Statistical Significance 0.2306 Supporting Reference Compounds 72 E-value 1795.59
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.231 Low confidence Statistical Significance 0.758 Supporting Reference Compounds 310 E-value 5901.2
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.231 Low confidence Statistical Significance 0.4345 Supporting Reference Compounds 109 E-value 3382.24