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

• ChemBase ID: 236222
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1c(n(nc1C)c1ccccc1)N
• Canonical SMILES: Nc1nc(nn1c1ccccc1)C
• InChI: InChI=1S/C9H10N4/c1-7-11-9(10)13(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,10,11,12)
• InChIKey: KJQUSZYWRCFSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16845144
• PubChem SID: 164292132
• PubChem CID: 11629673

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7254347
• LogD (pH = 7.4): 1.7436006
• Log P: 1.7438374
• Molar Refractivity: 52.3919 cm^3
• Polarizability: 19.416319 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.179

Product Information

• Purity: 95%