1-(4-ethylphenyl)-3-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}urea

• ChemBase ID: 427141
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H19N5OS/c1-3-11-4-6-12(7-5-11)17-13(20)15-8-9-21-14-16-10(2)18-19-14/h4-7H,3,8-9H2,1-2H3,(H2,15,17,20)(H,16,18,19)
• InChIKey: UGWQOPZDIIDZCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)-3-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}urea
• IUPAC Traditional name: 1-(4-ethylphenyl)-3-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}urea
• Synonyms: N-(4-ethylphenyl)-N'-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.35757
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2436855
• LogD (pH = 7.4): 3.2002037
• Log P: 3.2442853
• Molar Refractivity: 88.1469 cm^3
• Polarizability: 32.15344 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.75
• LOG S: -3.78
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6