3-methyl-4-phenyl-4H-1,2,4-triazole

HCID 12216908
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Basic information

CAS
13576-42-6
Standard SMILES
Cc1nncn1-c1ccccc1
InChIKey
WTXYXLMSIWWFAO-UHFFFAOYSA-N
Molecular formula
C9H9N3
Average molar mass
159.19 g/mol
Monoisotopic mass
159.07964729

Names & identifiers

Preferred name
3-methyl-4-phenyl-4H-1,2,4-triazole
IUPAC
3-methyl-4-phenyl-1,2,4-triazole

Names & synonyms

3-methyl-4-phenyl-4H-1,2,4-triazoleRefChem:503910986-300-013576-42-63-methyl-4-phenyl-1,2,4-triazole4H-1,2,4-Triazole, 3-methyl-4-phenyl-ST092621SCHEMBL795390SCHEMBL10166461DTXSID90480913WTXYXLMSIWWFAO-UHFFFAOYSA-NAKOS017518023
Show more names
3-Methyl-4-phenyl-4H-[1,2,4]triazoleDB-3793643-methyl -4-phenyl-4h-[1,2,4]-triazole

Database identifiers

CAS
13576-42-6
PubChem CID
12216908
DTXSID
DTXSID90480913
EC Number
986-300-0
Nikkaji
J2.084.618F

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
30.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
12

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Related reactions

3 records
New reaction record

Compound notes

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