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

• ChemBase ID: 273706
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: n1c(n[nH]c1CNC(=O)OC(C)(C)C)c1ccc(N)cc1
• Canonical SMILES: O=C(OC(C)(C)C)NCc1[nH]nc(n1)c1ccc(cc1)N
• InChI: InChI=1S/C14H19N5O2/c1-14(2,3)21-13(20)16-8-11-17-12(19-18-11)9-4-6-10(15)7-5-9/h4-7H,8,15H2,1-3H3,(H,16,20)(H,17,18,19)
• InChIKey: FORWYEGJWLKRQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233443
• PubChem SID: 164329616
• PubChem CID: 54592906

CALCULATED PROPERTIES

• Acid pKa: 11.314094
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9094572
• LogD (pH = 7.4): 1.9105111
• Log P: 1.9105767
• Molar Refractivity: 91.7044 cm^3
• Polarizability: 30.620674 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.493

Product Information

• Purity: 95%