1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone

C12H12ClFN4O2 — CID 170600186

IUPAC1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone
SMILESCOCCn1nc(C(C)=O)c(-c2ccnc(Cl)c2F)n1
InChIInChI=1S/C12H12ClFN4O2/c1-7(19)10-11(17-18(16-10)5-6-20-2)8-3-4-15-12(13)9(8)14/h3-4H,5-6H2,1-2H3
InChIKeyOEYCNBDBZLQAAV-UHFFFAOYSA-N
MW298.70 g/mol
LogP1.98
Rot. Bonds5

About 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone

1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone (PubChem CID 170600186) has the molecular formula C12H12ClFN4O2 and a molecular weight of 298.70 g/mol. Its IUPAC name is 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone
PubChem CID170600186
Molecular FormulaC12H12ClFN4O2
Molecular Weight298.70 g/mol
Exact Mass298.06
IUPAC Name1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone
SMILESCOCCn1nc(C(C)=O)c(-c2ccnc(Cl)c2F)n1
InChIInChI=1S/C12H12ClFN4O2/c1-7(19)10-11(17-18(16-10)5-6-20-2)8-3-4-15-12(13)9(8)14/h3-4H,5-6H2,1-2H3
InChIKeyOEYCNBDBZLQAAV-UHFFFAOYSA-N
XLogP1.98
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone?
The IUPAC name of 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone (CID 170600186) is 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone is COCCn1nc(C(C)=O)c(-c2ccnc(Cl)c2F)n1.
What is the InChIKey of 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone?
The InChIKey is OEYCNBDBZLQAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O2/c1-7(19)10-11(17-18(16-10)5-6-20-2)8-3-4-15-12(13)9(8)14/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone?
1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone has a molecular weight of 298.70 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(2-methoxyethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 170600186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).