3-chloro-5-(4-chlorophenyl)-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 255002
• Molecular Formular: C9H7Cl2N3
• Molecular Mass: 228.07798
• Monoisotopic Mass: 227.0017026
• SMILES: n1(c(nnc1Cl)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1nnc(n1C)Cl
• InChI: InChI=1S/C9H7Cl2N3/c1-14-8(12-13-9(14)11)6-2-4-7(10)5-3-6/h2-5H,1H3
• InChIKey: YOUFCRUCXRNFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(4-chlorophenyl)-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-5-(4-chlorophenyl)-4-methyl-1,2,4-triazole
• Synonyms: 3-chloro-5-(4-chlorophenyl)-4-methyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD11505369
• PubChem SID: 164310912
• PubChem CID: 28383512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6608045
• LogD (pH = 7.4): 2.660829
• Log P: 2.6608295
• Molar Refractivity: 69.058 cm^3
• Polarizability: 22.15906 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%