[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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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).