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

• ChemBase ID: 41542
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1n(cc(n1)CN)c1ccccc1
• Canonical SMILES: NCc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C9H10N4/c10-6-8-7-13(12-11-8)9-4-2-1-3-5-9/h1-5,7H,6,10H2
• InChIKey: LHCAALSSPCHRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08056628
• PubChem SID: 162046305
• PubChem CID: 18526002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6585841
• LogD (pH = 7.4): 0.012908022
• Log P: 0.8854288
• Molar Refractivity: 50.7279 cm^3
• Polarizability: 19.89884 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C
• Hydrophobicity(logP): 0.641

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%