1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 76601
• Molecular Formular: C7H9N7O3
• Molecular Mass: 239.19146
• Monoisotopic Mass: 239.07668718
• SMILES: n1c(n2c(c(nn2)C(=O)N)COC)c(no1)N
• Canonical SMILES: COCc1c(nnn1c1nonc1N)C(=O)N
• InChI: InChI=1S/C7H9N7O3/c1-16-2-3-4(6(9)15)10-13-14(3)7-5(8)11-17-12-7/h2H2,1H3,(H2,8,11)(H2,9,15)
• InChIKey: ODCBHLLZWBEKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-1H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD01240845
• PubChem SID: 162041505
• PubChem CID: 1201476

CALCULATED PROPERTIES

• Acid pKa: 10.944439
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.3407074
• LogD (pH = 7.4): -1.340603
• Log P: -1.3407086
• Molar Refractivity: 58.6257 cm^3
• Polarizability: 19.714724 Å^3
• Polar Surface Area: 147.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant