tert-butyl N-(1H-1,2,3-triazol-4-yl)carbamate

• ChemBase ID: 246975
• Molecular Formular: C7H12N4O2
• Molecular Mass: 184.19578
• Monoisotopic Mass: 184.09602564
• SMILES: c1(nn[nH]c1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1nn[nH]c1)OC(C)(C)C
• InChI: InChI=1S/C7H12N4O2/c1-7(2,3)13-6(12)9-5-4-8-11-10-5/h4H,1-3H3,(H2,8,9,10,11,12)
• InChIKey: UUUQDHUJWVLANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1H-1,2,3-triazol-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1H-1,2,3-triazol-4-yl)carbamate
• Synonyms: tert-butyl N-(1H-1,2,3-triazol-4-yl)carbamate

Database IDs

• PubChem SID: 164302885
• PubChem CID: 71758124

CALCULATED PROPERTIES

• Acid pKa: 8.738401
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4017235
• LogD (pH = 7.4): 1.3826399
• Log P: 1.4019727
• Molar Refractivity: 48.7081 cm^3
• Polarizability: 17.461731 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%