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

• ChemBase ID: 249029
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: c1(nnn(c1)CC1CCCCC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C14H24N4O2/c1-14(2,3)20-13(19)15-12-10-18(17-16-12)9-11-7-5-4-6-8-11/h10-11H,4-9H2,1-3H3,(H,15,19)
• InChIKey: ZLAWFJNUGWEVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304939
• PubChem CID: 71758640

CALCULATED PROPERTIES

• Acid pKa: 12.301504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6399317
• LogD (pH = 7.4): 3.639927
• Log P: 3.639932
• Molar Refractivity: 89.6691 cm^3
• Polarizability: 29.471493 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.157

Product Information

• Purity: 95%