2-chloro-5-(4H-1,2,4-triazol-4-yl)aniline

• ChemBase ID: 28527
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1(c2cc(c(cc2)Cl)N)cnnc1
• Canonical SMILES: Clc1ccc(cc1N)n1cnnc1
• InChI: InChI=1S/C8H7ClN4/c9-7-2-1-6(3-8(7)10)13-4-11-12-5-13/h1-5H,10H2
• InChIKey: WOHQVUYHPVQGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(4H-1,2,4-triazol-4-yl)aniline
• IUPAC Traditional name: 2-chloro-5-(1,2,4-triazol-4-yl)aniline
• Synonyms: 2-Chloro-5-(4H-1,2,4-triazol-4-yl)aniline

Database IDs

• MDL Number: MFCD09972035
• PubChem SID: 160991834
• PubChem CID: 28307713

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3248904
• LogD (pH = 7.4): -0.32381374
• Log P: -0.3238
• Molar Refractivity: 63.7278 cm^3
• Polarizability: 19.541456 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false