[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase ID: 12777
• Molecular Formular: C6H8N6O3
• Molecular Mass: 212.16612
• Monoisotopic Mass: 212.06578815
• SMILES: c1(n2nnc(c2CO)CO)c(non1)N
• Canonical SMILES: OCc1c(CO)nnn1c1nonc1N
• InChI: InChI=1S/C6H8N6O3/c7-5-6(10-15-9-5)12-4(2-14)3(1-13)8-11-12/h13-14H,1-2H2,(H2,7,9)
• InChIKey: MKMLUDAHTGRCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(hydroxymethyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC Traditional name: [1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(hydroxymethyl)-1,2,3-triazol-4-yl]methanol
• Synonyms: [3-(4-Amino-furazan-3-yl)-5-hydroxymethyl-3H-[1,2,3]triazol-4-yl]-methanol

Database IDs

• MDL Number: MFCD00452253
• PubChem SID: 160976084
• PubChem CID: 3134441

CALCULATED PROPERTIES

• Acid pKa: 12.55462
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.9062039
• LogD (pH = 7.4): -1.9062065
• Log P: -1.9062036
• Molar Refractivity: 51.4618 cm^3
• Polarizability: 17.384264 Å^3
• Polar Surface Area: 136.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false