5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid

C21H13F3N6O3 — CID 121393697

IUPAC5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid
SMILESCc1c(-c2ncnn2-c2ccc(C#N)cc2)n(C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N6O3/c1-12-17(18-26-11-27-30(18)15-7-5-13(10-25)6-8-15)29(20(32)33)19(31)28(12)16-4-2-3-14(9-16)21(22,23)24/h2-9,11H,1H3,(H,32,33)
InChIKeyKTKAQARBNWWZDI-UHFFFAOYSA-N
MW454.37 g/mol
LogP3.61
Rot. Bonds3

About 5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid

5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid (PubChem CID 121393697) has the molecular formula C21H13F3N6O3 and a molecular weight of 454.37 g/mol. Its IUPAC name is 5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid
PubChem CID121393697
Molecular FormulaC21H13F3N6O3
Molecular Weight454.37 g/mol
Exact Mass454.10
IUPAC Name5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid
SMILESCc1c(-c2ncnn2-c2ccc(C#N)cc2)n(C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F3N6O3/c1-12-17(18-26-11-27-30(18)15-7-5-13(10-25)6-8-15)29(20(32)33)19(31)28(12)16-4-2-3-14(9-16)21(22,23)24/h2-9,11H,1H3,(H,32,33)
InChIKeyKTKAQARBNWWZDI-UHFFFAOYSA-N
XLogP3.61
TPSA118.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylate
CID 121393702
4-[5-[3-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 150418606
1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid
CID 90197097
5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[3-(dimethylamino)propyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 121393735
4-[4-chloro-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71514331
2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid
CID 90197068
5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[(1R)-1-(3,4-dihydropyridin-4-yl)ethyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 155216977
4-[5-[5-methyl-2-oxo-3-[(4R)-4-(oxolan-3-yl)pentanoyl]-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 162575876
1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-sulfonic acid chloride
CID 86723909
2-[[4-[4-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-4-oxobutyl]cyclohexanecarbonyl]-methylamino]ethyl-trimethylazanium
CID 162619121
2-[4-[[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carbonyl]amino]cyclohexyl]ethyl-ethyl-dimethylazanium
CID 162606835
5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-cyclopropyl-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-sulfonamide
CID 121393757

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid?
The IUPAC name of 5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid (CID 121393697) is 5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid.
What is the SMILES notation for 5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid?
The canonical SMILES for 5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid is Cc1c(-c2ncnn2-c2ccc(C#N)cc2)n(C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid?
The InChIKey is KTKAQARBNWWZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6O3/c1-12-17(18-26-11-27-30(18)15-7-5-13(10-25)6-8-15)29(20(32)33)19(31)28(12)16-4-2-3-14(9-16)21(22,23)24/h2-9,11H,1H3,(H,32,33).
What are the key properties of 5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid?
5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid has a molecular weight of 454.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid is sourced from PubChem (CID 121393697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).