tert-butyl N-(2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)carbamate

• ChemBase ID: 249224
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: n12c(nnc1CCCC2)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1nnc2n1CCCC2
• InChI: InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)14-8-7-11-16-15-10-6-4-5-9-17(10)11/h4-9H2,1-3H3,(H,14,18)
• InChIKey: UHLCIUOREURQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)carbamate
• Synonyms: tert-butyl N-(2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)carbamate

Database IDs

• PubChem SID: 164305134
• PubChem CID: 71758693

CALCULATED PROPERTIES

• Acid pKa: 15.127241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8401508
• LogD (pH = 7.4): 0.8406749
• Log P: 0.84068155
• Molar Refractivity: 73.4355 cm^3
• Polarizability: 27.572094 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.566

Product Information

• Purity: 95%