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

• ChemBase ID: 257802
• Molecular Formular: C8H9ClN4
• Molecular Mass: 196.63686
• Monoisotopic Mass: 196.05157399
• SMILES: n1(nccn1)c1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)n1nccn1.Cl
• InChI: InChI=1S/C8H8N4.ClH/c9-7-1-3-8(4-2-7)12-10-5-6-11-12;/h1-6H,9H2;1H
• InChIKey: FPDVWZUXTJFFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505547
• PubChem SID: 164313712
• PubChem CID: 42960654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39023593
• LogD (pH = 7.4): 0.419415
• Log P: 0.4198
• Molar Refractivity: 58.368 cm^3
• Polarizability: 17.645254 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%