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

• ChemBase ID: 77729
• Molecular Formular: C11H18N4O2S
• Molecular Mass: 270.35122
• Monoisotopic Mass: 270.11504684
• SMILES: n1c(n(CC=C)c(n1)CNC(=O)OC(C)(C)C)S
• Canonical SMILES: C=CCn1c(CNC(=O)OC(C)(C)C)nnc1S
• InChI: InChI=1S/C11H18N4O2S/c1-5-6-15-8(13-14-9(15)18)7-12-10(16)17-11(2,3)4/h5H,1,6-7H2,2-4H3,(H,12,16)(H,14,18)
• InChIKey: FTCUGLKYNJDLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[4-(prop-2-en-1-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[4-(prop-2-en-1-yl)-5-sulfanyl-1,2,4-triazol-3-yl]methyl}carbamate
• Synonyms: 4-Allyl-5-(N-tert-butoxycarbonylaminomethyl)-1,2,4-triazole-3-thiol 95+%

Database IDs

• MDL Number: MFCD01570690
• PubChem SID: 162042598
• PubChem CID: 2735271

CALCULATED PROPERTIES

• Acid pKa: 7.8478413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3158339
• LogD (pH = 7.4): 1.1910586
• Log P: 1.3177395
• Molar Refractivity: 73.4449 cm^3
• Polarizability: 27.601059 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-153°C

Safety Information

• Storage Warning: Irritant/Stench