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

C17H17F3N6O2S — CID 25095930

IUPAC4-methyl-2-[5-oxo-1-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cnn(CCCC(F)(F)F)c2=O)sc1C(=O)NCc1cccnc1
InChIInChI=1S/C17H17F3N6O2S/c1-11-13(14(27)22-9-12-4-2-6-21-8-12)29-15(24-11)25-10-23-26(16(25)28)7-3-5-17(18,19)20/h2,4,6,8,10H,3,5,7,9H2,1H3,(H,22,27)
InChIKeyVJVXNAFSDHYZBV-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.47
Rot. Bonds7

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

4-methyl-2-[5-oxo-1-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 25095930) has the molecular formula C17H17F3N6O2S and a molecular weight of 426.42 g/mol. Its IUPAC name is 4-methyl-2-[5-oxo-1-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-[5-oxo-1-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID25095930
Molecular FormulaC17H17F3N6O2S
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name4-methyl-2-[5-oxo-1-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cnn(CCCC(F)(F)F)c2=O)sc1C(=O)NCc1cccnc1
InChIInChI=1S/C17H17F3N6O2S/c1-11-13(14(27)22-9-12-4-2-6-21-8-12)29-15(24-11)25-10-23-26(16(25)28)7-3-5-17(18,19)20/h2,4,6,8,10H,3,5,7,9H2,1H3,(H,22,27)
InChIKeyVJVXNAFSDHYZBV-UHFFFAOYSA-N
XLogP2.47
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-methyl-2-[5-oxo-1-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

2-(3-benzyl-2-oxoimidazolidin-1-yl)-4-methyl-N-(pyridin-2-ylmethyl)thiazole-5-carboxamide
CID 25094875
2-(3-(cyclopropylmethyl)-2-oxoimidazolidin-1-yl)-4-methyl-N-(pyridin-3-ylmethyl)thiazole-5-carboxamide
CID 25094877
2-(3-(4-fluorobenzyl)-2-oxoimidazolidin-1-yl)-4-methyl-N-(pyridin-3-ylmethyl)thiazole-5-carboxamide
CID 25095149
2-(1-(cyclopropylmethyl)-5-oxo-1H-1,2,4-triazol-4(5H)-yl)-4-methyl-N-(pyridin-3-ylmethyl)thiazole-5-carboxamide
CID 25095675
2-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 44192371
2-(4-hydroxy-2-oxo-1-pyridinyl)-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 54742332
2-(4-Hydroxy-2-oxopyridin-1(2H)-yl)-4-methyl-N-(pyridin-4-ylmethyl)thiazole-5-carboxamide
CID 54742337
4-methyl-2-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 57919836
2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 57919896
2-(1-((2,2-difluorocyclopropyl)methyl)-5-oxo-1H-1,2,4-triazol-4(5H)-yl)-4-methyl-N-(pyridin-3-ylmethyl)thiazole-5-carboxamide
CID 57919923
2-[1-[(3,5-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 57919928
4-methyl-2-(5-oxo-1-(4-(trifluoromethyl)benzyl)-1H-1,2,4-triazol-4(5H)-yl)-N-(pyridin-3-ylmethyl)thiazole-5-carboxamide
CID 58031447

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-oxo-1-(4,4,4-trifluorobutyl)-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-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide (CID 25095930) is 4-methyl-2-[5-oxo-1-(4,4,4-trifluorobutyl)-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-(4,4,4-trifluorobutyl)-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-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide is Cc1nc(-n2cnn(CCCC(F)(F)F)c2=O)sc1C(=O)NCc1cccnc1.
What is the InChIKey of 4-methyl-2-[5-oxo-1-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is VJVXNAFSDHYZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O2S/c1-11-13(14(27)22-9-12-4-2-6-21-8-12)29-15(24-11)25-10-23-26(16(25)28)7-3-5-17(18,19)20/h2,4,6,8,10H,3,5,7,9H2,1H3,(H,22,27).
What are the key properties of 4-methyl-2-[5-oxo-1-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide?
4-methyl-2-[5-oxo-1-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 426.42 g/mol, XLogP of 2.47, 7 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-(4,4,4-trifluorobutyl)-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25095930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).