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

• ChemBase ID: 92482
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1cncn1c1cc(ccc1)CN
• Canonical SMILES: NCc1cccc(c1)n1cncn1
• InChI: InChI=1S/C9H10N4/c10-5-8-2-1-3-9(4-8)13-7-11-6-12-13/h1-4,6-7H,5,10H2
• InChIKey: JIGZDQMQHNQJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-1,2,4-triazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(1,2,4-triazol-1-yl)phenyl]methanamine
• Synonyms: [3-(1H-1,2,4-triazol-1-yl)phenyl]methylamine; [3-(1H-1,2,4-triazol-1-yl)phenyl]methanamine; [3-(1H-1,2,4-Triazol-1-yl)phenyl]methylamine; 3-(1H-1,2,4-Triazol-1-yl)benzylamine 97%

Database IDs

• CAS Number: 741717-66-8
• MDL Number: MFCD08271898
• PubChem SID: 162079180
• PubChem CID: 11378789

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4895556
• LogD (pH = 7.4): -1.5492988
• Log P: 0.49831313
• Molar Refractivity: 52.0672 cm^3
• Polarizability: 19.892624 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-142°C
• Hydrophobicity(logP): 0.155

Safety Information

• Storage Warning: Highly Flammable/Corrosive

Product Information

• Purity: 95%; 97%