3-chloro-4,5-bis(2-methylphenyl)-4H-1,2,4-triazole

• ChemBase ID: 257175
• Molecular Formular: C16H14ClN3
• Molecular Mass: 283.75546
• Monoisotopic Mass: 283.08762514
• SMILES: n1(c(nnc1Cl)c1c(C)cccc1)c1c(C)cccc1
• Canonical SMILES: Clc1nnc(n1c1ccccc1C)c1ccccc1C
• InChI: InChI=1S/C16H14ClN3/c1-11-7-3-5-9-13(11)15-18-19-16(17)20(15)14-10-6-4-8-12(14)2/h3-10H,1-2H3
• InChIKey: OHCMNSBOSKYQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099604
• PubChem SID: 164313085
• PubChem CID: 39869857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.171087
• LogD (pH = 7.4): 4.1710997
• Log P: 4.1711
• Molar Refractivity: 104.4325 cm^3
• Polarizability: 32.323944 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 4.178

Product Information

• Purity: 95%