1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone

C7H8ClN3O — CID 174714377

IUPAC1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone
SMILESCC(=O)C1(Cl)CC1n1ccnn1
InChIInChI=1S/C7H8ClN3O/c1-5(12)7(8)4-6(7)11-3-2-9-10-11/h2-3,6H,4H2,1H3
InChIKeyXKPKQQOSADSHMF-UHFFFAOYSA-N
MW185.61 g/mol
LogP0.79
Rot. Bonds2

About 1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone

1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone (PubChem CID 174714377) has the molecular formula C7H8ClN3O and a molecular weight of 185.61 g/mol. Its IUPAC name is 1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone
PubChem CID174714377
Molecular FormulaC7H8ClN3O
Molecular Weight185.61 g/mol
Exact Mass185.04
IUPAC Name1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone
SMILESCC(=O)C1(Cl)CC1n1ccnn1
InChIInChI=1S/C7H8ClN3O/c1-5(12)7(8)4-6(7)11-3-2-9-10-11/h2-3,6H,4H2,1H3
InChIKeyXKPKQQOSADSHMF-UHFFFAOYSA-N
XLogP0.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone?
The IUPAC name of 1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone (CID 174714377) is 1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone?
The canonical SMILES for 1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone is CC(=O)C1(Cl)CC1n1ccnn1.
What is the InChIKey of 1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone?
The InChIKey is XKPKQQOSADSHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O/c1-5(12)7(8)4-6(7)11-3-2-9-10-11/h2-3,6H,4H2,1H3.
What are the key properties of 1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone?
1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone has a molecular weight of 185.61 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(triazol-1-yl)cyclopropyl]ethanone is sourced from PubChem (CID 174714377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).