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

• ChemBase ID: 117041
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1(c(nnc1C)CNC(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nnc(n1c1ccccc1)C
• InChI: InChI=1S/C15H20N4O2/c1-11-17-18-13(10-16-14(20)21-15(2,3)4)19(11)12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,16,20)
• InChIKey: RPCSBHXTZXQRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091984
• PubChem SID: 162101913
• PubChem CID: 52903782

CALCULATED PROPERTIES

• Acid pKa: 13.831476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8893438
• LogD (pH = 7.4): 0.88959664
• Log P: 0.8896
• Molar Refractivity: 91.3367 cm^3
• Polarizability: 31.24574 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.908

Product Information

• Purity: 95%