5-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 436518
• Molecular Formular: C11H10N6O3S
• Molecular Mass: 306.3005
• Monoisotopic Mass: 306.05350921
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)NCCSc1[nH]nnc1)[O-]
• Canonical SMILES: O=C(c1ccc2c(c1)no[n+]2[O-])NCCSc1cnn[nH]1
• InChI: InChI=1S/C11H10N6O3S/c18-11(12-3-4-21-10-6-13-16-14-10)7-1-2-9-8(5-7)15-20-17(9)19/h1-2,5-6H,3-4H2,(H,12,18)(H,13,14,16)
• InChIKey: ZHXSLRMYJWMLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.94854456
• LogD (pH = 7.4): -1.1645056
• Log P: -0.9449
• Molar Refractivity: 98.2612 cm^3
• Polarizability: 28.680702 Å^3
• Polar Surface Area: 123.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.57
• LOG S: -1.93
• Polar Surface Area: 123.64 Å^2
• Rotatable Bonds: 5