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

• ChemBase ID: 28188
• Molecular Formular: C7H8N6O4
• Molecular Mass: 240.17622
• Monoisotopic Mass: 240.06070277
• SMILES: n1(c2c(non2)N)c(c(nn1)C(=O)O)COC
• Canonical SMILES: COCc1c(nnn1c1nonc1N)C(=O)O
• InChI: InChI=1S/C7H8N6O4/c1-16-2-3-4(7(14)15)9-12-13(3)6-5(8)10-17-11-6/h2H2,1H3,(H2,8,10)(H,14,15)
• InChIKey: MFCNFXUMJZQACX-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-carboxylic acid
• IUPAC Traditional name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl) 1H-1,2,3-triazole-4-carboxylic acid; 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(methoxymethyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD01414686
• PubChem SID: 160991495
• PubChem CID: 1201468

CALCULATED PROPERTIES

• Acid pKa: 2.9656892
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.0275576
• LogD (pH = 7.4): -4.0123
• Log P: -0.53376603
• Molar Refractivity: 56.8035 cm^3
• Polarizability: 19.273985 Å^3
• Polar Surface Area: 142.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false