1-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 696724
• Molecular Formular: C14H18ClN5OS
• Molecular Mass: 339.84362
• Monoisotopic Mass: 339.0920589
• SMILES: c1(nnn(c1)C)NC(=O)NCCCSCc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1nnn(c1)C)NCCCSCc1ccccc1Cl
• InChI: InChI=1S/C14H18ClN5OS/c1-20-9-13(18-19-20)17-14(21)16-7-4-8-22-10-11-5-2-3-6-12(11)15/h2-3,5-6,9H,4,7-8,10H2,1H3,(H2,16,17,21)
• InChIKey: PVNYYSHZHDALBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-(3-{[(2-chlorophenyl)methyl]sulfanyl}propyl)-3-(1-methyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-{3-[(2-chlorobenzyl)thio]propyl}-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.926855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.975503
• LogD (pH = 7.4): 2.975382
• Log P: 2.9755046
• Molar Refractivity: 103.3722 cm^3
• Polarizability: 34.13405 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -3.29
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7