3-chloro-5-phenyl-4-(propan-2-yl)-4H-1,2,4-triazole

• ChemBase ID: 257178
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1(c(nnc1Cl)c1ccccc1)C(C)C
• Canonical SMILES: CC(n1c(Cl)nnc1c1ccccc1)C
• InChI: InChI=1S/C11H12ClN3/c1-8(2)15-10(13-14-11(15)12)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: LNJVYAJPRZHFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-phenyl-4-(propan-2-yl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-4-isopropyl-5-phenyl-1,2,4-triazole
• Synonyms: 3-chloro-4-isopropyl-5-phenyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD11099607
• PubChem SID: 164313088
• PubChem CID: 39869864

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.830145
• LogD (pH = 7.4): 2.8301675
• Log P: 2.8301678
• Molar Refractivity: 73.4206 cm^3
• Polarizability: 23.942059 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.437

Product Information

• Purity: 95%