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

• ChemBase ID: 725947
• Molecular Formular: C13H13N7OS
• Molecular Mass: 315.35362
• Monoisotopic Mass: 315.09022907
• SMILES: n1c(NC(=O)NCc2cc(n3ncnc3)ccc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1cccc(c1)n1cncn1
• InChI: InChI=1S/C13H13N7OS/c1-9-17-13(22-19-9)18-12(21)15-6-10-3-2-4-11(5-10)20-8-14-7-16-20/h2-5,7-8H,6H2,1H3,(H2,15,17,18,19,21)
• InChIKey: VAABDHKHTMZPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.270519
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6396801
• LogD (pH = 7.4): 1.6392268
• Log P: 1.6397926
• Molar Refractivity: 85.7622 cm^3
• Polarizability: 30.882935 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: 1.66
• LOG S: -2.91
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 4