2-(1H-1,2,4-triazol-1-ylmethyl)cyclohexan-1-one

• ChemBase ID: 37545
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: c1ncnn1CC1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCC1Cn1cncn1
• InChI: InChI=1S/C9H13N3O/c13-9-4-2-1-3-8(9)5-12-7-10-6-11-12/h6-8H,1-5H2
• InChIKey: LNWVNYQDFIMJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-ylmethyl)cyclohexan-1-one
• IUPAC Traditional name: 2-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-one
• Synonyms: 2-(1H-1,2,4-Triazol-1-ylmethyl)cyclohexanone

Database IDs

• MDL Number: MFCD00515012
• PubChem SID: 161000852
• PubChem CID: 3258974

CALCULATED PROPERTIES

• Acid pKa: 19.490639
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9833308
• LogD (pH = 7.4): 0.9835696
• Log P: 0.98357266
• Molar Refractivity: 60.4708 cm^3
• Polarizability: 18.508757 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false