N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide

C21H20F3N5O3 — CID 53335389

IUPACN-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C21H20F3N5O3/c1-3-32-15-10-8-14(9-11-15)25-20(31)19-13(2)29(28-27-19)12-18(30)26-17-7-5-4-6-16(17)21(22,23)24/h4-11H,3,12H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyOSIVPCOPWQEGLD-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.90
Rot. Bonds7

About N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide

N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide (PubChem CID 53335389) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide
PubChem CID53335389
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC NameN-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C21H20F3N5O3/c1-3-32-15-10-8-14(9-11-15)25-20(31)19-13(2)29(28-27-19)12-18(30)26-17-7-5-4-6-16(17)21(22,23)24/h4-11H,3,12H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyOSIVPCOPWQEGLD-UHFFFAOYSA-N
XLogP3.90
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365804
N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366239
N-(3,4-difluorophenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366135
1-(2-anilino-2-oxoethyl)-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 75528046
1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366120
ethyl 2-[[2-[4-[(3,4-dichlorophenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
CID 53365892
N-(4-ethoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 7184521
1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53366130
5-amino-N-(4-ethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853622
N-(4-ethoxyphenyl)-2-[ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 112798501
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366137
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335046

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide (CID 53335389) is N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide is CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3C(F)(F)F)c2C)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide?
The InChIKey is OSIVPCOPWQEGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-3-32-15-10-8-14(9-11-15)25-20(31)19-13(2)29(28-27-19)12-18(30)26-17-7-5-4-6-16(17)21(22,23)24/h4-11H,3,12H2,1-2H3,(H,25,31)(H,26,30).
What are the key properties of N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide?
N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 53335389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).