CAS 6086-21-1 1H-1,2,4-Triazole, 1-methyl- (HCID 22459)

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Basic information

CAS: 6086-21-1
Standard SMILES: Cn1cncn1
InChIKey: MWZDIEIXRBWPLG-UHFFFAOYSA-N
Molecular formula: C3H5N3
Average molar mass: 83.09 g/mol
Monoisotopic mass: 83.04834716

Overview

a rocket fuel transformation product and soil contaminant

Names & identifiers

Preferred name: 1H-1,2,4-Triazole, 1-methyl-
IUPAC: 1-methyl-1,2,4-triazole
English name: 1-METHYL-1,2,4-TRIAZOLE
Molecular formula: C3H5N3
Molecular weight: 83.09

Names & synonyms

6086-21-11-Methyl-1H-1,2,4-triazole1H-1,2,4-Triazole, 1-methyl-DTXSID20209699RefChem:76202DTXCID201321901-Methyl-1,2,4-triazoleMFCD010761921-methyl-1H-[1,2,4]triazoleSCHEMBL48695SCHEMBL74453SCHEMBL215567

Show more names

1-MethyltriazoleTALAZ-008Fluconazole Impurity 24Fluconazole Impurity 44Fluconazole Impurity 171-Methyl-1,2,4-triazole, 99%, 99%1-METHYL-1,2,4-TRIAZOLE CAS NO.:6086-21-1

SCHEMBL309103SCHEMBL25841731,2,4-Triazole, 1-methyl-ALBB-012823CS-D1367AKOS001369097FM25593SY046529

Database identifiers

CAS: 6086-21-1
PubChem CID: 22459
DTXSID: DTXSID20209699
EC Number: 676-652-0
Nikkaji: J124.278D

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 30.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 45.3

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 16 °C · 16°C
Boiling point: 175 · 175-177°C
Density: 1 · 1,465 g/cm3
refractive index: 1.4705 · 1.4705
Flash point: 81 °C · 81°C
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform, DMSO, Methanol
form: Oil
pka: 3.3 · 3.30±0.10(Predicted)
color: Clear Colourless to Pale Yellow
BRN: 106245 · 106245
InChI: InChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3
InChIKey: MWZDIEIXRBWPLG-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.