3,3-diethyl-1-{4-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl}urea

• ChemBase ID: 575884
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: n1c([nH]nc1SC)c1ccc(NC(=O)N(CC)CC)cc1
• Canonical SMILES: CSc1n[nH]c(n1)c1ccc(cc1)NC(=O)N(CC)CC
• InChI: InChI=1S/C14H19N5OS/c1-4-19(5-2)14(20)15-11-8-6-10(7-9-11)12-16-13(21-3)18-17-12/h6-9H,4-5H2,1-3H3,(H,15,20)(H,16,17,18)
• InChIKey: UOJWNBDNUHUSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethyl-1-{4-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl}urea
• IUPAC Traditional name: 3,3-diethyl-1-{4-[5-(methylsulfanyl)-2H-1,2,4-triazol-3-yl]phenyl}urea
• Synonyms: N,N-diethyl-N'-{4-[3-(methylthio)-1H-1,2,4-triazol-5-yl]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.46013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9873495
• LogD (pH = 7.4): 2.9524822
• Log P: 2.9878163
• Molar Refractivity: 99.5563 cm^3
• Polarizability: 32.978966 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -3.99
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5