N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 863143
• Molecular Formular: C12H11N5O2S
• Molecular Mass: 289.31304
• Monoisotopic Mass: 289.06334562
• SMILES: n1c(oc2c1cccc2)SCCNC(=O)c1[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCCSc1nc2c(o1)cccc2
• InChI: InChI=1S/C12H11N5O2S/c18-11(9-7-14-17-16-9)13-5-6-20-12-15-8-3-1-2-4-10(8)19-12/h1-4,7H,5-6H2,(H,13,18)(H,14,16,17)
• InChIKey: ICYKMIVQISXRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1616087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0086656
• LogD (pH = 7.4): -0.017491246
• Log P: 1.0919937
• Molar Refractivity: 75.1445 cm^3
• Polarizability: 28.989597 Å^3
• Polar Surface Area: 96.7 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: 1.82
• LOG S: -2.86
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5