[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

C23H16FN5O3S2 — CID 46509748

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H16FN5O3S2/c24-15-7-9-16(10-8-15)29-22(19-6-3-12-33-19)27-21(28-29)23(31)32-14-20(30)26-17-4-1-2-5-18(17)34-13-11-25/h1-10,12H,13-14H2,(H,26,30)
InChIKeyIKHIXCYMAHDVCY-UHFFFAOYSA-N
MW493.55 g/mol
LogP4.55
Rot. Bonds8

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 46509748) has the molecular formula C23H16FN5O3S2 and a molecular weight of 493.55 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID46509748
Molecular FormulaC23H16FN5O3S2
Molecular Weight493.55 g/mol
Exact Mass493.07
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H16FN5O3S2/c24-15-7-9-16(10-8-15)29-22(19-6-3-12-33-19)27-21(28-29)23(31)32-14-20(30)26-17-4-1-2-5-18(17)34-13-11-25/h1-10,12H,13-14H2,(H,26,30)
InChIKeyIKHIXCYMAHDVCY-UHFFFAOYSA-N
XLogP4.55
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518331
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509703
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509882
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509719
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509860
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
[2-(2,5-difluorophenyl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 30926862
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613242
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 40674456
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8532178
methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate
CID 60610067

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 46509748) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is N#CCSc1ccccc1NC(=O)COC(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is IKHIXCYMAHDVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O3S2/c24-15-7-9-16(10-8-15)29-22(19-6-3-12-33-19)27-21(28-29)23(31)32-14-20(30)26-17-4-1-2-5-18(17)34-13-11-25/h1-10,12H,13-14H2,(H,26,30).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 493.55 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46509748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).