tert-butyl N-[2-(5-amino-4-cyano-1H-1,2,3-triazol-1-yl)ethyl]carbamate

• ChemBase ID: 259329
• Molecular Formular: C10H16N6O2
• Molecular Mass: 252.27304
• Monoisotopic Mass: 252.13347378
• SMILES: c1(c(nnn1CCNC(=O)OC(C)(C)C)C#N)N
• Canonical SMILES: N#Cc1nnn(c1N)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16N6O2/c1-10(2,3)18-9(17)13-4-5-16-8(12)7(6-11)14-15-16/h4-5,12H2,1-3H3,(H,13,17)
• InChIKey: IJCZTYOWBZOHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(5-amino-4-cyano-1H-1,2,3-triazol-1-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(5-amino-4-cyano-1,2,3-triazol-1-yl)ethyl]carbamate
• Synonyms: tert-butyl N-[2-(5-amino-4-cyano-1H-1,2,3-triazol-1-yl)ethyl]carbamate

Database IDs

• MDL Number: MFCD09702268
• PubChem SID: 164315239
• PubChem CID: 16228906

CALCULATED PROPERTIES

• Acid pKa: 13.310016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2176529
• LogD (pH = 7.4): 0.21765468
• Log P: 0.21765518
• Molar Refractivity: 75.4445 cm^3
• Polarizability: 24.147276 Å^3
• Polar Surface Area: 118.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.106

Product Information

• Purity: 95%