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

C10H8ClFN4O — CID 170600249

IUPAC1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nn(C)nc1-c1ccnc(Cl)c1F
InChIInChI=1S/C10H8ClFN4O/c1-5(17)8-9(15-16(2)14-8)6-3-4-13-10(11)7(6)12/h3-4H,1-2H3
InChIKeyCWBKTVPQEYHPQZ-UHFFFAOYSA-N
MW254.65 g/mol
LogP1.87
Rot. Bonds2

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

1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone (PubChem CID 170600249) has the molecular formula C10H8ClFN4O and a molecular weight of 254.65 g/mol. Its IUPAC name is 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone
PubChem CID170600249
Molecular FormulaC10H8ClFN4O
Molecular Weight254.65 g/mol
Exact Mass254.04
IUPAC Name1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nn(C)nc1-c1ccnc(Cl)c1F
InChIInChI=1S/C10H8ClFN4O/c1-5(17)8-9(15-16(2)14-8)6-3-4-13-10(11)7(6)12/h3-4H,1-2H3
InChIKeyCWBKTVPQEYHPQZ-UHFFFAOYSA-N
XLogP1.87
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-Chloro-5-methyl-3-pyridyl)methyl]triazole-4-carbaldehyde
CID 118735816
1-[[2-Chloro-5-(4-fluorophenyl)-3-pyridyl]methyl]triazole-4-carbaldehyde
CID 118735819
N-[(E)-[1-[(2-chloro-5-methyl-3-pyridyl)methyl]triazol-4-yl]methyleneamino]-4-fluoro-benzamide
CID 118735826
1-(2-chloro-4-fluorobenzyl)-N-methyl-N-(3-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 42291451
1-[1-(4-Fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone
CID 58191712
1-[1-(3-Chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone
CID 58191730
1-[1-(3,4-Difluorophenyl)-5-methyltriazol-4-yl]-2-(2-methyl-4-pyridinyl)ethanone
CID 58191734
2-(5-Chloro-3-pyridinyl)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethanone
CID 58191745
2-(3-Chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone
CID 58191750
4,4,4-Trifluoro-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)butan-1-one
CID 58270521
(3,6-Dimethylpyrazin-2-yl)-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 68193238
3-(2-Chlorophenyl)-1-[5-pyridin-3-yl-1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]prop-2-yn-1-one
CID 69123245

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone (CID 170600249) is 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone is CC(=O)c1nn(C)nc1-c1ccnc(Cl)c1F.
What is the InChIKey of 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone?
The InChIKey is CWBKTVPQEYHPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN4O/c1-5(17)8-9(15-16(2)14-8)6-3-4-13-10(11)7(6)12/h3-4H,1-2H3.
What are the key properties of 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone?
1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone has a molecular weight of 254.65 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 170600249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).