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

• ChemBase ID: 307048
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(ncnc1)c1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1n1cncn1
• InChI: InChI=1S/C9H10N4/c10-5-8-3-1-2-4-9(8)13-7-11-6-12-13/h1-4,6-7H,5,10H2
• InChIKey: NIIBEJVCPXCXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-1,2,4-triazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(1,2,4-triazol-1-yl)phenyl]methanamine
• Synonyms: 1-[2-(1H-1,2,4-triazol-1-yl)phenyl]methanamine; 2-[1,2,4]TRIAZOL-1-YL-BENZYLAMINE

Database IDs

• CAS Number: 449756-97-2
• MDL Number: MFCD06617942

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5009212
• LogD (pH = 7.4): -1.6640692
• Log P: 0.49831313
• Molar Refractivity: 52.0672 cm^3
• Polarizability: 19.893667 Å^3
• Polar Surface Area: 56.73 Å^2

PROPERTIES

Product Information

• Purity: 98%