1-[(2-chloro-6-fluorophenyl)methyl]-5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 643876
• Molecular Formular: C15H17ClFN3S
• Molecular Mass: 325.8319832
• Monoisotopic Mass: 325.08157446
• SMILES: n1(c(nc(n1)C)CSCC1CC1)Cc1c(Cl)cccc1F
• Canonical SMILES: Cc1nc(n(n1)Cc1c(F)cccc1Cl)CSCC1CC1
• InChI: InChI=1S/C15H17ClFN3S/c1-10-18-15(9-21-8-11-5-6-11)20(19-10)7-12-13(16)3-2-4-14(12)17/h2-4,11H,5-9H2,1H3
• InChIKey: PCDQDJKCKUMFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]-5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]-5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-methyl-1,2,4-triazole
• Synonyms: 1-(2-chloro-6-fluorobenzyl)-5-{[(cyclopropylmethyl)thio]methyl}-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0205684
• LogD (pH = 7.4): 4.020613
• Log P: 4.020614
• Molar Refractivity: 97.3058 cm^3
• Polarizability: 32.481724 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.22
• LOG S: -4.33
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 6