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

C10H8ClFN4O — CID 172615861

IUPAC1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nnn1-c1ccnc(Cl)c1F
InChIInChI=1S/C10H8ClFN4O/c1-5-9(6(2)17)16(15-14-5)7-3-4-13-10(11)8(7)12/h3-4H,1-2H3
InChIKeyJWXRERHJZIABMW-UHFFFAOYSA-N
MW254.65 g/mol
LogP1.97
Rot. Bonds2

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

1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanone (PubChem CID 172615861) has the molecular formula C10H8ClFN4O and a molecular weight of 254.65 g/mol. Its IUPAC name is 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanone
PubChem CID172615861
Molecular FormulaC10H8ClFN4O
Molecular Weight254.65 g/mol
Exact Mass254.04
IUPAC Name1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nnn1-c1ccnc(Cl)c1F
InChIInChI=1S/C10H8ClFN4O/c1-5-9(6(2)17)16(15-14-5)7-3-4-13-10(11)8(7)12/h3-4H,1-2H3
InChIKeyJWXRERHJZIABMW-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
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

N-(6-chloro-3-pyridinyl)-5-fluoro-1-methylpyrazole-3-carboxamide
CID 23592300
1-(4-Fluorophenyl)-5-methyl-N-(2-methyl-4-pyridinyl)-1H-1,2,3-triazole-4-carboxamide
CID 44231900
1-(3-Chloro-4-fluorophenyl)-5-methyl-N-(2-methyl-4-pyridinyl)-1H-1,2,3-triazole-4-carboxamide
CID 44232027
1-[1-(4-Fluorophenyl)-5-methyltriazol-4-yl]-2-(6-methylpyrazin-2-yl)ethanone
CID 58191728
1-(3-chloro-4-fluorophenyl)-N-(2-chloro-4-pyridinyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 58191738
N-(5-chloro-3-pyridinyl)-1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 70250624
N-(3-chlorophenyl)-1-(6-fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 70251977
1-[5-Fluoro-3-(1H-pyrazol-1-yl)pyridin-2-yl]ethanone
CID 146592057
1-[5-(2-Chloro-3-fluoro-4-pyridinyl)-2-methyltriazol-4-yl]ethanone
CID 170600249
1-(2-Chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde
CID 172615873
1-[3-(2-Chloro-3-fluoro-4-pyridinyl)triazol-4-yl]ethanone
CID 172615889
3-(2-Chloro-3-fluoro-4-pyridinyl)-5-methyltriazole-4-carbaldehyde
CID 172615895

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanone (CID 172615861) is 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanone is CC(=O)c1c(C)nnn1-c1ccnc(Cl)c1F.
What is the InChIKey of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanone?
The InChIKey is JWXRERHJZIABMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN4O/c1-5-9(6(2)17)16(15-14-5)7-3-4-13-10(11)8(7)12/h3-4H,1-2H3.
What are the key properties of 1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanone?
1-[3-(2-chloro-3-fluoro-4-pyridinyl)-5-methyltriazol-4-yl]ethanone has a molecular weight of 254.65 g/mol, XLogP of 1.97, 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)-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 172615861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).