1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone

C12H11ClFN3O — CID 115779153

IUPAC1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C12H11ClFN3O/c1-2-17-11(15-7-16-17)6-10(18)12-8(13)4-3-5-9(12)14/h3-5,7H,2,6H2,1H3
InChIKeyUYKDPLIJDKHKTG-UHFFFAOYSA-N
MW267.69 g/mol
LogP2.52
Rot. Bonds4

About 1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone

1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 115779153) has the molecular formula C12H11ClFN3O and a molecular weight of 267.69 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
PubChem CID115779153
Molecular FormulaC12H11ClFN3O
Molecular Weight267.69 g/mol
Exact Mass267.06
IUPAC Name1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C12H11ClFN3O/c1-2-17-11(15-7-16-17)6-10(18)12-8(13)4-3-5-9(12)14/h3-5,7H,2,6H2,1H3
InChIKeyUYKDPLIJDKHKTG-UHFFFAOYSA-N
XLogP2.52
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779262
2-chloro-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 113276840
1-(2-chloro-4-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 106865037
1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 116577483
1-(2,6-dichlorophenyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 115783517
2-(2-chloro-6-fluorophenyl)-1-(2-ethylpyrazol-3-yl)ethanone
CID 63974650
3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 112611929
2-(2-ethyl-1,2,4-triazol-3-yl)-1-quinolin-5-ylethanone
CID 105111478
2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 114975584
(2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate
CID 115547805
1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 114023198
1-(2-chloro-3-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)-N-methylethanamine
CID 105001821

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (CID 115779153) is 1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is CCn1ncnc1CC(=O)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is UYKDPLIJDKHKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O/c1-2-17-11(15-7-16-17)6-10(18)12-8(13)4-3-5-9(12)14/h3-5,7H,2,6H2,1H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 267.69 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 115779153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).