[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

C22H17F3N4O4S — CID 46511920

IUPAC[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCN(Cc1ccco1)C(=O)COC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H17F3N4O4S/c1-28(12-16-7-3-9-32-16)18(30)13-33-21(31)19-26-20(17-8-4-10-34-17)29(27-19)15-6-2-5-14(11-15)22(23,24)25/h2-11H,12-13H2,1H3
InChIKeyHUDCYMIWSYHKLU-UHFFFAOYSA-N
MW490.46 g/mol
LogP4.42
Rot. Bonds7

About [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 46511920) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
PubChem CID46511920
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCN(Cc1ccco1)C(=O)COC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H17F3N4O4S/c1-28(12-16-7-3-9-32-16)18(30)13-33-21(31)19-26-20(17-8-4-10-34-17)29(27-19)15-6-2-5-14(11-15)22(23,24)25/h2-11H,12-13H2,1H3
InChIKeyHUDCYMIWSYHKLU-UHFFFAOYSA-N
XLogP4.42
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 46512004
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509447
N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78868670
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29245705
N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78854904
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 46516862
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 2479006
[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
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509384
phenacyl 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 16543576
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-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (CID 46511920) is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is CN(Cc1ccco1)C(=O)COC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is HUDCYMIWSYHKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S/c1-28(12-16-7-3-9-32-16)18(30)13-33-21(31)19-26-20(17-8-4-10-34-17)29(27-19)15-6-2-5-14(11-15)22(23,24)25/h2-11H,12-13H2,1H3.
What are the key properties of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 490.46 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46511920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).