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

• ChemBase ID: 37544
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: c1ncnn1CC1C(=O)CCC1
• Canonical SMILES: O=C1CCCC1Cn1cncn1
• InChI: InChI=1S/C8H11N3O/c12-8-3-1-2-7(8)4-11-6-9-5-10-11/h5-7H,1-4H2
• InChIKey: GPRWMSVIDJJDLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116802-66-5
• MDL Number: MFCD12028203
• PubChem SID: 161000851
• PubChem CID: 14348174

CALCULATED PROPERTIES

• Acid pKa: 19.396397
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5387621
• LogD (pH = 7.4): 0.539001
• Log P: 0.539004
• Molar Refractivity: 55.8698 cm^3
• Polarizability: 16.67668 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