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

• ChemBase ID: 33038
• Molecular Formular: C9H10N4
• Molecular Mass: 174.2025
• Monoisotopic Mass: 174.09054634
• SMILES: n1(nc(cn1)CN)c1ccccc1
• Canonical SMILES: NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C9H10N4/c10-6-8-7-11-13(12-8)9-4-2-1-3-5-9/h1-5,7H,6,10H2
• InChIKey: WDTYDDGWHKTJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08669767
• PubChem SID: 160996345
• PubChem CID: 599268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0293553
• LogD (pH = 7.4): -0.2671503
• Log P: 0.4705
• Molar Refractivity: 61.6188 cm^3
• Polarizability: 19.884771 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.191

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%