{2-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]phenyl}methanamine

• ChemBase ID: 263043
• Molecular Formular: C16H16N4
• Molecular Mass: 264.32504
• Monoisotopic Mass: 264.13749653
• SMILES: n1cnn(c1)Cc1ccc(c2c(CN)cccc2)cc1
• Canonical SMILES: NCc1ccccc1c1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C16H16N4/c17-9-15-3-1-2-4-16(15)14-7-5-13(6-8-14)10-20-12-18-11-19-20/h1-8,11-12H,9-10,17H2
• InChIKey: HJMVOPQMLXEGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]phenyl}methanamine
• IUPAC Traditional name: {2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl}methanamine
• Synonyms: {2-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD09048295
• PubChem SID: 164318953
• PubChem CID: 16775863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.79097426
• LogD (pH = 7.4): 0.0057956716
• Log P: 2.212053
• Molar Refractivity: 92.3577 cm^3
• Polarizability: 31.98618 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.755

Product Information

• Purity: 95%