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

• ChemBase ID: 269326
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: c1(nc([nH]n1)C)C(c1ccccc1)N
• Canonical SMILES: NC(c1n[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C10H12N4/c1-7-12-10(14-13-7)9(11)8-5-3-2-4-6-8/h2-6,9H,11H2,1H3,(H,12,13,14)
• InChIKey: QZLDMIKJDRTBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14610800
• PubChem SID: 164325236
• PubChem CID: 50987745

CALCULATED PROPERTIES

• Acid pKa: 9.009366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37866285
• LogD (pH = 7.4): 1.1128292
• Log P: 1.240207
• Molar Refractivity: 55.7022 cm^3
• Polarizability: 20.971075 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.288

Product Information

• Purity: 95%