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

• ChemBase ID: 249159
• Molecular Formular: C14H26N6O4
• Molecular Mass: 342.39404
• Monoisotopic Mass: 342.20155334
• SMILES: n1(c(nnc1CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)N
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nnc(n1N)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26N6O4/c1-13(2,3)23-11(21)16-7-9-18-19-10(20(9)15)8-17-12(22)24-14(4,5)6/h7-8,15H2,1-6H3,(H,16,21)(H,17,22)
• InChIKey: LLNGMXNUBNNBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17779777
• PubChem SID: 164305069
• PubChem CID: 50877183

CALCULATED PROPERTIES

• Acid pKa: 12.836522
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.68925476
• LogD (pH = 7.4): -0.6892123
• Log P: -0.68921036
• Molar Refractivity: 90.4706 cm^3
• Polarizability: 33.43513 Å^3
• Polar Surface Area: 133.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.354

Product Information

• Purity: 95%