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

• ChemBase ID: 73599
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: n1c(n(Cc2ccccc2)c(n1)CNC(=O)OC(C)(C)C)S
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C15H20N4O2S/c1-15(2,3)21-14(20)16-9-12-17-18-13(22)19(12)10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,16,20)(H,18,22)
• InChIKey: IVIJUHNTCBCBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-benzyl-5-sulfanyl-1,2,4-triazol-3-yl)methyl]carbamate
• Synonyms: tert-butyl N-[(4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)methyl]carbamate; 4-Benzyl-5-(N-tert-butoxycarbonylaminomethyl)-1,2,4-triazole-3-thiol; 5-(Aminomethyl)-4-benzyl-1,2,4-triazole-3-thiol, N-BOC protected

Database IDs

• CAS Number: 306935-43-3
• MDL Number: MFCD01570687
• PubChem SID: 162038518
• PubChem CID: 2735479

CALCULATED PROPERTIES

• Acid pKa: 7.8861995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3092155
• LogD (pH = 7.4): 2.1935563
• Log P: 2.3109627
• Molar Refractivity: 88.8948 cm^3
• Polarizability: 33.64923 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-201°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%