1-[2-(propylsulfanyl)phenyl]-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase ID: 334287
• Molecular Formular: C14H19N5OS2
• Molecular Mass: 337.46356
• Monoisotopic Mass: 337.10310225
• SMILES: n1[nH]c(cn1)SCCNC(=O)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H19N5OS2/c1-2-8-21-12-6-4-3-5-11(12)17-14(20)15-7-9-22-13-10-16-19-18-13/h3-6,10H,2,7-9H2,1H3,(H2,15,17,20)(H,16,18,19)
• InChIKey: BVYXCBOKPWIFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(propylsulfanyl)phenyl]-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-[2-(propylsulfanyl)phenyl]-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]urea
• Synonyms: N-[2-(propylthio)phenyl]-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5638704
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6840641
• LogD (pH = 7.4): 2.4681487
• Log P: 2.687708
• Molar Refractivity: 94.9239 cm^3
• Polarizability: 35.352425 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.94
• LOG S: -4.17
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 8