methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 76789
• Molecular Formular: C14H12N8O3S
• Molecular Mass: 372.36188
• Monoisotopic Mass: 372.07530728
• SMILES: n1c(n2c(c(nn2)C(=O)OC)CSc2nc3c(cccc3)[nH]2)c(no1)N
• Canonical SMILES: COC(=O)c1nnn(c1CSc1nc2c([nH]1)cccc2)c1nonc1N
• InChI: InChI=1S/C14H12N8O3S/c1-24-13(23)10-9(22(21-18-10)12-11(15)19-25-20-12)6-26-14-16-7-4-2-3-5-8(7)17-14/h2-5H,6H2,1H3,(H2,15,19)(H,16,17)
• InChIKey: WLVKIBVLYJELMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-1,2,3-triazole-4-carboxylate
• Synonyms: Methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1H-1,3-benzimidazol-2-ylsulphanyl)methyl]-1H-1,2,3-triazole-4-carboxylate-; Methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1H-benzimidazol-2-ylthio)methyl]-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD01240840
• PubChem SID: 162041692
• PubChem CID: 2060989

CALCULATED PROPERTIES

• Acid pKa: 10.419529
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7789922
• LogD (pH = 7.4): 1.7992305
• Log P: 1.7998643
• Molar Refractivity: 95.964 cm^3
• Polarizability: 35.481182 Å^3
• Polar Surface Area: 150.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant