4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide

C21H17F3N6O2S — CID 58031447

IUPAC4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)sc1C(=O)NCc1cccnc1
InChIInChI=1S/C21H17F3N6O2S/c1-13-17(18(31)26-10-15-3-2-8-25-9-15)33-19(28-13)29-12-27-30(20(29)32)11-14-4-6-16(7-5-14)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,26,31)
InChIKeyIQGJUDFNHPTCGC-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.19
Rot. Bonds6

About 4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide

4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 58031447) has the molecular formula C21H17F3N6O2S and a molecular weight of 474.47 g/mol. Its IUPAC name is 4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID58031447
Molecular FormulaC21H17F3N6O2S
Molecular Weight474.47 g/mol
Exact Mass474.11
IUPAC Name4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)sc1C(=O)NCc1cccnc1
InChIInChI=1S/C21H17F3N6O2S/c1-13-17(18(31)26-10-15-3-2-8-25-9-15)33-19(28-13)29-12-27-30(20(29)32)11-14-4-6-16(7-5-14)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,26,31)
InChIKeyIQGJUDFNHPTCGC-UHFFFAOYSA-N
XLogP3.19
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide (CID 58031447) is 4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide is Cc1nc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)sc1C(=O)NCc1cccnc1.
What is the InChIKey of 4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is IQGJUDFNHPTCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2S/c1-13-17(18(31)26-10-15-3-2-8-25-9-15)33-19(28-13)29-12-27-30(20(29)32)11-14-4-6-16(7-5-14)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,26,31).
What are the key properties of 4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?
4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 474.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58031447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).