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

• ChemBase ID: 73464
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: n1c(n(c2ccccc2)c(n1)CNC(=O)OC(C)(C)C)S
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C14H18N4O2S/c1-14(2,3)20-13(19)15-9-11-16-17-12(21)18(11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,19)(H,17,21)
• InChIKey: MLKWKXJCGAYVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306935-45-5
• MDL Number: MFCD01570689
• PubChem SID: 162038384
• PubChem CID: 2735635

CALCULATED PROPERTIES

• Acid pKa: 7.8816576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6008328
• LogD (pH = 7.4): 1.4827942
• Log P: 1.6026
• Molar Refractivity: 94.3791 cm^3
• Polarizability: 32.55476 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-184°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%