[4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]methanamine

• ChemBase ID: 116991
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1(c(nnc1)CN)c1ccc(cc1)C
• Canonical SMILES: NCc1nncn1c1ccc(cc1)C
• InChI: InChI=1S/C10H12N4/c1-8-2-4-9(5-3-8)14-7-12-13-10(14)6-11/h2-5,7H,6,11H2,1H3
• InChIKey: WWIFSEWRLZZMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: [4-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine
• Synonyms: {[4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}amine dihydrochloride

Database IDs

• PubChem SID: 162107086
• PubChem CID: 52416431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5528874
• LogD (pH = 7.4): -0.81153435
• Log P: -0.2117
• Molar Refractivity: 67.0642 cm^3
• Polarizability: 21.670666 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.209

Product Information

• Purity: 95+%
• Salt Data: 2 HCl