1-(2-aminoethyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 359010
• Molecular Formular: C10H15N7O2S
• Molecular Mass: 297.3368
• Monoisotopic Mass: 297.10079376
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1nnn(c1)CCN
• InChI: InChI=1S/C10H15N7O2S/c1-20-6-8-13-9(19-15-8)4-12-10(18)7-5-17(3-2-11)16-14-7/h5H,2-4,6,11H2,1H3,(H,12,18)
• InChIKey: PMAUFZTYKHRCIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.283745
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9731982
• LogD (pH = 7.4): -3.0019915
• Log P: -0.9849623
• Molar Refractivity: 86.5316 cm^3
• Polarizability: 27.689571 Å^3
• Polar Surface Area: 124.75 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: -1.98
• LOG S: -0.99
• Polar Surface Area: 124.75 Å^2