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

C21H20F3N5O4S — CID 46511945

IUPAC[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H20F3N5O4S/c1-11(2)25-20(32)27-18(30)12(3)33-19(31)16-26-17(15-8-5-9-34-15)29(28-16)14-7-4-6-13(10-14)21(22,23)24/h4-12H,1-3H3,(H2,25,27,30,32)
InChIKeyYCXSQFUONUBNMA-UHFFFAOYSA-N
MW495.48 g/mol
LogP3.79
Rot. Bonds6

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

[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 46511945) has the molecular formula C21H20F3N5O4S and a molecular weight of 495.48 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
PubChem CID46511945
Molecular FormulaC21H20F3N5O4S
Molecular Weight495.48 g/mol
Exact Mass495.12
IUPAC Name[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCC(C)NC(=O)NC(=O)C(C)OC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H20F3N5O4S/c1-11(2)25-20(32)27-18(30)12(3)33-19(31)16-26-17(15-8-5-9-34-15)29(28-16)14-7-4-6-13(10-14)21(22,23)24/h4-12H,1-3H3,(H2,25,27,30,32)
InChIKeyYCXSQFUONUBNMA-UHFFFAOYSA-N
XLogP3.79
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518649
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 46512004
[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509385
[1-(2-methylanilino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518065
N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78854904
N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78868670
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46519480
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509384
[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509718
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 46511920
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
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

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of [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) is [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is CC(C)NC(=O)NC(=O)C(C)OC(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is YCXSQFUONUBNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S/c1-11(2)25-20(32)27-18(30)12(3)33-19(31)16-26-17(15-8-5-9-34-15)29(28-16)14-7-4-6-13(10-14)21(22,23)24/h4-12H,1-3H3,(H2,25,27,30,32).
What are the key properties of [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 495.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46511945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).