1-[2-(propylsulfanyl)phenyl]-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase ID: 407301
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: n1cnn(c1)CCCNC(=O)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)NCCCn1cncn1
• InChI: InChI=1S/C15H21N5OS/c1-2-10-22-14-7-4-3-6-13(14)19-15(21)17-8-5-9-20-12-16-11-18-20/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H2,17,19,21)
• InChIKey: WWSUZIMGKBGTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.584105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1076322
• LogD (pH = 7.4): 2.1078715
• Log P: 2.1078773
• Molar Refractivity: 103.607 cm^3
• Polarizability: 34.12356 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -3.13
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 8