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

• ChemBase ID: 278800
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1(nnc([nH]1)C)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C10H12N4/c1-7-12-10(14-13-7)9-4-2-3-8(5-9)6-11/h2-5H,6,11H2,1H3,(H,12,13,14)
• InChIKey: XBTWOIUOLAIXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14610864
• PubChem SID: 164334710
• PubChem CID: 54594999

CALCULATED PROPERTIES

• Acid pKa: 10.578755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8058796
• LogD (pH = 7.4): -1.7592707
• Log P: -0.015848687
• Molar Refractivity: 67.2447 cm^3
• Polarizability: 21.666485 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.423

Product Information

• Purity: 95%