3-chloro-5-cyclopropyl-4-(4-fluorophenyl)-4H-1,2,4-triazole

• ChemBase ID: 256788
• Molecular Formular: C11H9ClFN3
• Molecular Mass: 237.6606632
• Monoisotopic Mass: 237.0469032
• SMILES: n1(c(nnc1Cl)C1CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(Cl)nnc1C1CC1
• InChI: InChI=1S/C11H9ClFN3/c12-11-15-14-10(7-1-2-7)16(11)9-5-3-8(13)4-6-9/h3-7H,1-2H2
• InChIKey: YLMNNHFAOPOZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099474
• PubChem SID: 164312698
• PubChem CID: 39869672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1498365
• LogD (pH = 7.4): 2.1498992
• Log P: 2.1499
• Molar Refractivity: 71.3048 cm^3
• Polarizability: 22.921885 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.239

Product Information

• Purity: 95%