N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 509838
• Molecular Formular: C12H12N4O3S
• Molecular Mass: 292.31368
• Monoisotopic Mass: 292.06301126
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C12H12N4O3S/c17-12(13-3-4-20-11-6-14-16-15-11)8-1-2-9-10(5-8)19-7-18-9/h1-2,5-6H,3-4,7H2,(H,13,17)(H,14,15,16)
• InChIKey: XRZNTKCVVMMBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563878
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8500034
• LogD (pH = 7.4): 0.63409215
• Log P: 0.8536474
• Molar Refractivity: 74.1488 cm^3
• Polarizability: 27.986298 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -1.99
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 5