ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 76791
• Molecular Formular: C14H16N8O3S
• Molecular Mass: 376.39364
• Monoisotopic Mass: 376.10660741
• SMILES: n1c(n2c(c(C(=O)OCC)nn2)CSc2nc(cc(n2)C)C)c(no1)N
• Canonical SMILES: CCOC(=O)c1nnn(c1CSc1nc(C)cc(n1)C)c1nonc1N
• InChI: InChI=1S/C14H16N8O3S/c1-4-24-13(23)10-9(6-26-14-16-7(2)5-8(3)17-14)22(21-18-10)12-11(15)19-25-20-12/h5H,4,6H2,1-3H3,(H2,15,19)
• InChIKey: CRXUZWSRQRRNPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-1,2,3-triazole-4-carboxylate
• Synonyms: Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4,6-dimethyl-2-pyrimidinyl)sulphanyl]methyl}-1H-1,2,3-triazole-4-carboxylate; Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4,6-dimethylpyrimidin-2-yl)thio]methyl}-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD01461210
• PubChem SID: 162041694
• PubChem CID: 1988010

CALCULATED PROPERTIES

• Acid pKa: 12.604864
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.200106
• LogD (pH = 7.4): 1.204126
• Log P: 1.2041801
• Molar Refractivity: 98.1221 cm^3
• Polarizability: 34.8519 Å^3
• Polar Surface Area: 147.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant