N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 526946
• Molecular Formular: C15H16N6OS2
• Molecular Mass: 360.45714
• Monoisotopic Mass: 360.08270116
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc(n2cnnc2)ccc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C15H16N6OS2/c1-11-19-20-15(24-11)23-7-3-6-16-14(22)12-4-2-5-13(8-12)21-9-17-18-10-21/h2,4-5,8-10H,3,6-7H2,1H3,(H,16,22)
• InChIKey: NJFADHIVVBAKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81861717
• LogD (pH = 7.4): 0.81875384
• Log P: 0.8187556
• Molar Refractivity: 109.2054 cm^3
• Polarizability: 36.2786 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.25
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7