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

• ChemBase ID: 268816
• Molecular Formular: C14H25N5O4
• Molecular Mass: 327.3794
• Monoisotopic Mass: 327.19065431
• SMILES: n1nc([nH]c1CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nnc([nH]1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H25N5O4/c1-13(2,3)22-11(20)15-7-9-17-10(19-18-9)8-16-12(21)23-14(4,5)6/h7-8H2,1-6H3,(H,15,20)(H,16,21)(H,17,18,19)
• InChIKey: LWGNGNXVCIWVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622208
• PubChem SID: 164324726
• PubChem CID: 47003423

CALCULATED PROPERTIES

• Acid pKa: 8.824764
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.27615488
• LogD (pH = 7.4): 0.26235044
• Log P: 0.27638867
• Molar Refractivity: 84.5758 cm^3
• Polarizability: 32.280426 Å^3
• Polar Surface Area: 118.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.514

Product Information

• Purity: 95%