1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine

• ChemBase ID: 57092
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(cnc(n1)N)Cc1ccccc1C
• Canonical SMILES: Nc1ncn(n1)Cc1ccccc1C
• InChI: InChI=1S/C10H12N4/c1-8-4-2-3-5-9(8)6-14-7-12-10(11)13-14/h2-5,7H,6H2,1H3,(H2,11,13)
• InChIKey: OVXMGVHCYCVRGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-amine
• Synonyms: 1-(2-Methylbenzyl)-1H-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 832740-49-5
• MDL Number: MFCD03422586
• PubChem SID: 162061855
• PubChem CID: 7019337

CALCULATED PROPERTIES

• Acid pKa: 15.365398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8021216
• LogD (pH = 7.4): 1.802338
• Log P: 1.8023409
• Molar Refractivity: 68.4357 cm^3
• Polarizability: 20.502487 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false