[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

C23H22F3N5O4 — CID 2499361

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H22F3N5O4/c1-22(2,3)29-21(34)27-17(32)13-35-20(33)18-28-19(14-8-5-4-6-9-14)31(30-18)16-11-7-10-15(12-16)23(24,25)26/h4-12H,13H2,1-3H3,(H2,27,29,32,34)
InChIKeyXTCQEZRGFZQIKK-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.73
Rot. Bonds5

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 2499361) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
PubChem CID2499361
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H22F3N5O4/c1-22(2,3)29-21(34)27-17(32)13-35-20(33)18-28-19(14-8-5-4-6-9-14)31(30-18)16-11-7-10-15(12-16)23(24,25)26/h4-12H,13H2,1-3H3,(H2,27,29,32,34)
InChIKeyXTCQEZRGFZQIKK-UHFFFAOYSA-N
XLogP3.73
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-phenyl-1-(3-(trifluoromethyl)phenyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 2393120
Methyl 1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxylate
CID 56681971
Cyanomethyl 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2649494
ethyl 1,5-diphenyl-1H-1,2,4-triazole-3-carboxylate
CID 686406
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 3435927
N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
CID 1026915
2-methoxy-N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 1030297
[2-(2,5-Difluoroanilino)-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 4802029
N-[3-[5-(4-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
CID 8079732
N-[4-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
CID 8080876
N-{4-[5-(3-Fluorophenyl)-3-(2-methylpropoxy)-1H-1,2,4-triazol-1-YL]phenyl}-2-methoxyacetamide
CID 8081101
N-[3-[5-(2-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]-2-methoxyacetamide
CID 8081602

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (CID 2499361) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is CC(C)(C)NC(=O)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is XTCQEZRGFZQIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-22(2,3)29-21(34)27-17(32)13-35-20(33)18-28-19(14-8-5-4-6-9-14)31(30-18)16-11-7-10-15(12-16)23(24,25)26/h4-12H,13H2,1-3H3,(H2,27,29,32,34).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 2499361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).