1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone

C9H6ClFN4O — CID 172615889

IUPAC1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone
SMILESCC(=O)c1cnnn1-c1ccnc(Cl)c1F
InChIInChI=1S/C9H6ClFN4O/c1-5(16)7-4-13-14-15(7)6-2-3-12-9(10)8(6)11/h2-4H,1H3
InChIKeyVZVNHFNJAAQTPX-UHFFFAOYSA-N
MW240.63 g/mol
LogP1.66
Rot. Bonds2

About 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone

1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone (PubChem CID 172615889) has the molecular formula C9H6ClFN4O and a molecular weight of 240.63 g/mol. Its IUPAC name is 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone
PubChem CID172615889
Molecular FormulaC9H6ClFN4O
Molecular Weight240.63 g/mol
Exact Mass240.02
IUPAC Name1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone
SMILESCC(=O)c1cnnn1-c1ccnc(Cl)c1F
InChIInChI=1S/C9H6ClFN4O/c1-5(16)7-4-13-14-15(7)6-2-3-12-9(10)8(6)11/h2-4H,1H3
InChIKeyVZVNHFNJAAQTPX-UHFFFAOYSA-N
XLogP1.66
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.63
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone?
The IUPAC name of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone (CID 172615889) is 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone is CC(=O)c1cnnn1-c1ccnc(Cl)c1F.
What is the InChIKey of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone?
The InChIKey is VZVNHFNJAAQTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN4O/c1-5(16)7-4-13-14-15(7)6-2-3-12-9(10)8(6)11/h2-4H,1H3.
What are the key properties of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone?
1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone has a molecular weight of 240.63 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone is sourced from PubChem (CID 172615889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).