2-chloro-1-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one

• ChemBase ID: 65799
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: n1cnc(n1C(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ncnn1C(C)C
• InChI: InChI=1S/C7H10ClN3O/c1-5(2)11-7(6(12)3-8)9-4-10-11/h4-5H,3H2,1-2H3
• InChIKey: YCAHYQDYDBCHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2-isopropyl-1,2,4-triazol-3-yl)ethanone
• Synonyms: 2-Chloro-1-(1-isopropyl-1H-1,2,4-triazol-5-yl)ethanone

Database IDs

• CAS Number: 1227958-34-0
• MDL Number: MFCD22199271
• PubChem SID: 162031538
• PubChem CID: 71299185

CALCULATED PROPERTIES

• Acid pKa: 14.031372
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9605049
• LogD (pH = 7.4): 0.9605053
• Log P: 0.9605054
• Molar Refractivity: 57.9361 cm^3
• Polarizability: 17.371967 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%