1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 28179
• Molecular Formular: C8H11N7O3
• Molecular Mass: 253.21804
• Monoisotopic Mass: 253.09233725
• SMILES: n1(c(c(nn1)C(=O)O)CN(C)C)c1c(non1)N
• Canonical SMILES: CN(Cc1c(nnn1c1nonc1N)C(=O)O)C
• InChI: InChI=1S/C8H11N7O3/c1-14(2)3-4-5(8(16)17)10-13-15(4)7-6(9)11-18-12-7/h3H2,1-2H3,(H2,9,11)(H,16,17)
• InChIKey: ZWFIUXTWQRVAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-[(dimethyl-amino)methyl]-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD03017898
• PubChem SID: 160991486
• PubChem CID: 546918

CALCULATED PROPERTIES

• Acid pKa: 2.5625703
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.1965315
• LogD (pH = 7.4): -3.3766112
• Log P: -3.195265
• Molar Refractivity: 63.7791 cm^3
• Polarizability: 21.80594 Å^3
• Polar Surface Area: 136.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false