[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

C18H16FN3O3S — CID 18098980

IUPAC[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)s1
InChIInChI=1S/C18H16FN3O3S/c1-3-14-8-9-16(26-14)15(23)10-25-18(24)17-20-11(2)22(21-17)13-6-4-12(19)5-7-13/h4-9H,3,10H2,1-2H3
InChIKeyLQBIDZAOWJYZRD-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.38
Rot. Bonds6

About [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate

[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 18098980) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
PubChem CID18098980
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)s1
InChIInChI=1S/C18H16FN3O3S/c1-3-14-8-9-16(26-14)15(23)10-25-18(24)17-20-11(2)22(21-17)13-6-4-12(19)5-7-13/h4-9H,3,10H2,1-2H3
InChIKeyLQBIDZAOWJYZRD-UHFFFAOYSA-N
XLogP3.38
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 55442752
1-(5-ethylthiophen-2-yl)-2-(4-fluorophenoxy)ethanone
CID 43612242
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(4-fluorophenyl)imidazole-4-carboxylate
CID 18195428
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16530098
1-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)sulfanylethanone
CID 43222169
1-(4-fluorophenyl)-N-[(2S)-1-methoxypropan-2-yl]-N,5-dimethyl-1,2,4-triazole-3-carboxamide
CID 94031179
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 18169782
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509860
1-(5-ethylthiophen-2-yl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376823
2-(2,4-difluorophenoxy)-1-(5-ethylthiophen-2-yl)ethanone
CID 43222190
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 18289007

Frequently Asked Questions

What is the IUPAC name of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate (CID 18098980) is [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is CCc1ccc(C(=O)COC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)s1.
What is the InChIKey of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is LQBIDZAOWJYZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-3-14-8-9-16(26-14)15(23)10-25-18(24)17-20-11(2)22(21-17)13-6-4-12(19)5-7-13/h4-9H,3,10H2,1-2H3.
What are the key properties of [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate?
[2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-ethylthiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 18098980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).