3-chloro-4-cyclopropyl-5-phenyl-4H-1,2,4-triazole

• ChemBase ID: 257180
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: n1(c(nnc1Cl)c1ccccc1)C1CC1
• Canonical SMILES: Clc1nnc(n1C1CC1)c1ccccc1
• InChI: InChI=1S/C11H10ClN3/c12-11-14-13-10(15(11)9-6-7-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: GDXCJGLPQJTZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-cyclopropyl-5-phenyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-4-cyclopropyl-5-phenyl-1,2,4-triazole
• Synonyms: 3-chloro-4-cyclopropyl-5-phenyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD09995819
• PubChem SID: 164313090
• PubChem CID: 39869866

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.5223265
• LogD (pH = 7.4): 2.522349
• Log P: 2.5223494
• Molar Refractivity: 71.4644 cm^3
• Polarizability: 23.21471 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.953

Product Information

• Purity: 95%