tert-butyl N-{[5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}carbamate

• ChemBase ID: 279324
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: c1([nH]c(nn1)CNC(=O)OC(C)(C)C)c1cnccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nnc([nH]1)c1cccnc1
• InChI: InChI=1S/C13H17N5O2/c1-13(2,3)20-12(19)15-8-10-16-11(18-17-10)9-5-4-6-14-7-9/h4-7H,8H2,1-3H3,(H,15,19)(H,16,17,18)
• InChIKey: ZAWMUWLXPLPZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}carbamate
• Synonyms: tert-butyl N-{[5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methyl}carbamate

Database IDs

• MDL Number: MFCD20441535
• PubChem SID: 164335234
• PubChem CID: 54595242

CALCULATED PROPERTIES

• Acid pKa: 8.938173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3807995
• LogD (pH = 7.4): 0.38100606
• Log P: 0.39245424
• Molar Refractivity: 84.8471 cm^3
• Polarizability: 28.60598 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.625

Product Information

• Purity: 95%