1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 310734
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1c(n(nc1c1ccccc1)C)N
• Canonical SMILES: Cn1nc(nc1N)c1ccccc1
• InChI: InChI=1S/C9H10N4/c1-13-9(10)11-8(12-13)7-5-3-2-4-6-7/h2-6H,1H3,(H2,10,11,12)
• InChIKey: HRLKLZWPSVFXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 2-methyl-5-phenyl-1,2,4-triazol-3-amine
• Synonyms: 1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 3357-30-0
• MDL Number: MFCD02853163

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9288617
• LogD (pH = 7.4): 1.9355154
• Log P: 1.935601
• Molar Refractivity: 73.7203 cm^3
• Polarizability: 19.419636 Å^3
• Polar Surface Area: 56.73 Å^2