tert-butyl 3-(hydroxymethyl)-1H-1,2,4-triazole-1-carboxylate

• ChemBase ID: 37551
• Molecular Formular: C8H13N3O3
• Molecular Mass: 199.20712
• Monoisotopic Mass: 199.09569129
• SMILES: C(C)(C)(C)OC(=O)n1nc(nc1)CO
• Canonical SMILES: OCc1ncn(n1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C8H13N3O3/c1-8(2,3)14-7(13)11-5-9-6(4-12)10-11/h5,12H,4H2,1-3H3
• InChIKey: TUAGEPQVWDMJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)-1H-1,2,4-triazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)-1,2,4-triazole-1-carboxylate
• Synonyms: tert-Butyl 3-(hydroxymethyl)-1H-1,2,4-triazole-1-carboxylate

Database IDs

• MDL Number: MFCD12028207
• PubChem SID: 161000858
• PubChem CID: 25220569

CALCULATED PROPERTIES

• Acid pKa: 13.34187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36272526
• LogD (pH = 7.4): 0.3627248
• Log P: 0.36272532
• Molar Refractivity: 49.9456 cm^3
• Polarizability: 18.787966 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false