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

• ChemBase ID: 744816
• Molecular Formular: C13H13N7OS
• Molecular Mass: 315.35362
• Monoisotopic Mass: 315.09022907
• SMILES: c1(sc(nn1)C)NC(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C13H13N7OS/c1-9-18-19-13(22-9)17-12(21)15-6-10-4-2-3-5-11(10)20-8-14-7-16-20/h2-5,7-8H,6H2,1H3,(H2,15,17,19,21)
• InChIKey: GYRIVZSJMQTAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.343206
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80711496
• LogD (pH = 7.4): 0.8067483
• Log P: 0.8072195
• Molar Refractivity: 85.888 cm^3
• Polarizability: 30.881126 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -2.79
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 4