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

C21H17F3N6OS — CID 24957474

IUPAC4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)sc1C(=O)NCc1cccnc1
InChIInChI=1S/C21H17F3N6OS/c1-13-18(19(31)26-10-15-3-2-8-25-9-15)32-20(27-13)17-12-30(29-28-17)11-14-4-6-16(7-5-14)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,26,31)
InChIKeySUIUHWDYFFWYNM-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.10
Rot. Bonds6

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

4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide (PubChem CID 24957474) has the molecular formula C21H17F3N6OS and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide
PubChem CID24957474
Molecular FormulaC21H17F3N6OS
Molecular Weight458.47 g/mol
Exact Mass458.11
IUPAC Name4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)sc1C(=O)NCc1cccnc1
InChIInChI=1S/C21H17F3N6OS/c1-13-18(19(31)26-10-15-3-2-8-25-9-15)32-20(27-13)17-12-30(29-28-17)11-14-4-6-16(7-5-14)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,26,31)
InChIKeySUIUHWDYFFWYNM-UHFFFAOYSA-N
XLogP4.10
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide (CID 24957474) is 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)sc1C(=O)NCc1cccnc1.
What is the InChIKey of 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is SUIUHWDYFFWYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6OS/c1-13-18(19(31)26-10-15-3-2-8-25-9-15)32-20(27-13)17-12-30(29-28-17)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-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide?
4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 458.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(pyridin-3-ylmethyl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24957474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).