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

• ChemBase ID: 255696
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: n1(c2c(N)cccc2Cl)ncnc1
• Canonical SMILES: Nc1cccc(c1n1ncnc1)Cl
• InChI: InChI=1S/C8H7ClN4/c9-6-2-1-3-7(10)8(6)13-5-11-4-12-13/h1-5H,10H2
• InChIKey: YOFRRPZMAXQKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971010
• PubChem SID: 164311606
• PubChem CID: 16775256

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1458977
• LogD (pH = 7.4): 1.1476412
• Log P: 1.1476634
• Molar Refractivity: 53.099 cm^3
• Polarizability: 19.552626 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.303

Product Information

• Purity: 95%