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

• ChemBase ID: 73726
• Molecular Formular: C12H22N4O2S
• Molecular Mass: 286.39368
• Monoisotopic Mass: 286.14634696
• SMILES: n1c(S)n(CCCC)c(n1)CNC(=O)OC(C)(C)C
• Canonical SMILES: CCCCn1c(CNC(=O)OC(C)(C)C)nnc1S
• InChI: InChI=1S/C12H22N4O2S/c1-5-6-7-16-9(14-15-10(16)19)8-13-11(17)18-12(2,3)4/h5-8H2,1-4H3,(H,13,17)(H,15,19)
• InChIKey: WAEFRYALHXBSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-butyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-butyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]carbamate
• Synonyms: 5-(N-tert-Butoxycarbonylaminomethyl)-4-butyl-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01764060
• PubChem SID: 162038645
• PubChem CID: 2735633

CALCULATED PROPERTIES

• Acid pKa: 7.932319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9088111
• LogD (pH = 7.4): 1.803357
• Log P: 1.9103887
• Molar Refractivity: 78.1558 cm^3
• Polarizability: 29.603786 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-177°C

Safety Information

• Storage Warning: Irritant