3-cyclopropyl-5-({[(2-methylphenyl)methyl]sulfanyl}methyl)-1H-1,2,4-triazole

• ChemBase ID: 371802
• Molecular Formular: C14H17N3S
• Molecular Mass: 259.36988
• Monoisotopic Mass: 259.11431856
• SMILES: n1c(n[nH]c1CSCc1c(C)cccc1)C1CC1
• Canonical SMILES: Cc1ccccc1CSCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H17N3S/c1-10-4-2-3-5-12(10)8-18-9-13-15-14(17-16-13)11-6-7-11/h2-5,11H,6-9H2,1H3,(H,15,16,17)
• InChIKey: YRCILTLDADRVDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-({[(2-methylphenyl)methyl]sulfanyl}methyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-({[(2-methylphenyl)methyl]sulfanyl}methyl)-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-{[(2-methylbenzyl)thio]methyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.178764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7344775
• LogD (pH = 7.4): 3.6705809
• Log P: 3.7354128
• Molar Refractivity: 77.567 cm^3
• Polarizability: 29.074259 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.45
• LOG S: -3.19
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5