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

• ChemBase ID: 76797
• Molecular Formular: C11H12N8O3S
• Molecular Mass: 336.32978
• Monoisotopic Mass: 336.07530728
• SMILES: n1(c2nonc2N)c(c(C(=O)OC)nn1)CSc1nccn1C
• Canonical SMILES: COC(=O)c1nnn(c1CSc1nccn1C)c1nonc1N
• InChI: InChI=1S/C11H12N8O3S/c1-18-4-3-13-11(18)23-5-6-7(10(20)21-2)14-17-19(6)9-8(12)15-22-16-9/h3-4H,5H2,1-2H3,(H2,12,15)
• InChIKey: FYSOPNYRUHDTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(1-methyl-1H-imidazol-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(1-methylimidazol-2-yl)sulfanyl]methyl}-1,2,3-triazole-4-carboxylate
• Synonyms: Methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(1-methyl-1H-imidazol-2-yl)sulphanyl]methyl}-1H-1,2,3-triazole-4-carboxylate; Methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(1-methyl-1H-imidazol-2-yl)thio]methyl}-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD01240836
• PubChem SID: 162041699
• PubChem CID: 2982673

CALCULATED PROPERTIES

• Acid pKa: 12.604867
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.45308337
• LogD (pH = 7.4): 0.6161653
• Log P: 0.61881214
• Molar Refractivity: 84.905 cm^3
• Polarizability: 29.902836 Å^3
• Polar Surface Area: 139.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant