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

• ChemBase ID: 236734
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: n1n(cc(n1)CN)c1ccccc1.Cl
• Canonical SMILES: NCc1nnn(c1)c1ccccc1.Cl
• InChI: InChI=1S/C9H10N4.ClH/c10-6-8-7-13(12-11-8)9-4-2-1-3-5-9;/h1-5,7H,6,10H2;1H
• InChIKey: YSJCRPQLOKWYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20264794
• PubChem SID: 164292644
• PubChem CID: 71755771

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: 209 - 211°C
• Hydrophobicity(logP): 0.641

Product Information

• Purity: 95%