[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

C18H12F6N4O3S — CID 46512004

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)NCC(F)(F)F
InChIInChI=1S/C18H12F6N4O3S/c19-17(20,21)9-25-13(29)8-31-16(30)14-26-15(12-5-2-6-32-12)28(27-14)11-4-1-3-10(7-11)18(22,23)24/h1-7H,8-9H2,(H,25,29)
InChIKeyUSSCWYVBTIQIKJ-UHFFFAOYSA-N
MW478.37 g/mol
LogP3.85
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 46512004) has the molecular formula C18H12F6N4O3S and a molecular weight of 478.37 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
PubChem CID46512004
Molecular FormulaC18H12F6N4O3S
Molecular Weight478.37 g/mol
Exact Mass478.05
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)NCC(F)(F)F
InChIInChI=1S/C18H12F6N4O3S/c19-17(20,21)9-25-13(29)8-31-16(30)14-26-15(12-5-2-6-32-12)28(27-14)11-4-1-3-10(7-11)18(22,23)24/h1-7H,8-9H2,(H,25,29)
InChIKeyUSSCWYVBTIQIKJ-UHFFFAOYSA-N
XLogP3.85
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 46511920
N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78854904
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509703
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 46511945
N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78868670
phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 16543576
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55517663
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518331
[2-(2,5-difluorophenyl)-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 30926862
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 35340966
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 55765275
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (CID 46512004) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is O=C(COC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is USSCWYVBTIQIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O3S/c19-17(20,21)9-25-13(29)8-31-16(30)14-26-15(12-5-2-6-32-12)28(27-14)11-4-1-3-10(7-11)18(22,23)24/h1-7H,8-9H2,(H,25,29).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 478.37 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46512004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).