[4-(3-methyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine

• ChemBase ID: 281872
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1c([nH]nc1C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1[nH]nc(n1)C
• InChI: InChI=1S/C10H12N4/c1-7-12-10(14-13-7)9-4-2-8(6-11)3-5-9/h2-5H,6,11H2,1H3,(H,12,13,14)
• InChIKey: VYBKGUDJJZKRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-methyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(5-methyl-2H-1,2,4-triazol-3-yl)phenyl]methanamine
• Synonyms: [4-(3-methyl-1H-1,2,4-triazol-5-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD14610776
• PubChem SID: 180667403
• PubChem CID: 47003530

CALCULATED PROPERTIES

• Acid pKa: 11.433714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8004864
• LogD (pH = 7.4): -0.65514344
• Log P: 1.3330363
• Molar Refractivity: 67.1189 cm^3
• Polarizability: 21.654669 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.038

Product Information

• Purity: 95%