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

• ChemBase ID: 258000
• Molecular Formular: C8H9ClN4
• Molecular Mass: 196.63686
• Monoisotopic Mass: 196.05157399
• SMILES: n1(nncc1)c1c(N)cccc1.Cl
• Canonical SMILES: Nc1ccccc1n1nncc1.Cl
• InChI: InChI=1S/C8H8N4.ClH/c9-7-3-1-2-4-8(7)12-6-5-10-11-12;/h1-6H,9H2;1H
• InChIKey: QMMVEVDUUKIUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505592
• PubChem SID: 164313910
• PubChem CID: 42940669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8413004
• LogD (pH = 7.4): 0.8491614
• Log P: 0.84926254
• Molar Refractivity: 47.4771 cm^3
• Polarizability: 17.66366 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.871

Product Information

• Purity: 95%