5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid

C15H9F6N5O2S — CID 58621421

IUPAC5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(C(c2cccc(-n3cnc(C(F)(F)F)n3)n2)C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C15H9F6N5O2S/c1-6-10(12(27)28)24-11(29-6)9(14(16,17)18)7-3-2-4-8(23-7)26-5-22-13(25-26)15(19,20)21/h2-5,9H,1H3,(H,27,28)
InChIKeyZCDJCENSNODKCD-UHFFFAOYSA-N
MW437.33 g/mol
LogP3.84
Rot. Bonds4

About 5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid

5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 58621421) has the molecular formula C15H9F6N5O2S and a molecular weight of 437.33 g/mol. Its IUPAC name is 5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID58621421
Molecular FormulaC15H9F6N5O2S
Molecular Weight437.33 g/mol
Exact Mass437.04
IUPAC Name5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(C(c2cccc(-n3cnc(C(F)(F)F)n3)n2)C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C15H9F6N5O2S/c1-6-10(12(27)28)24-11(29-6)9(14(16,17)18)7-3-2-4-8(23-7)26-5-22-13(25-26)15(19,20)21/h2-5,9H,1H3,(H,27,28)
InChIKeyZCDJCENSNODKCD-UHFFFAOYSA-N
XLogP3.84
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid (CID 58621421) is 5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid is Cc1sc(C(c2cccc(-n3cnc(C(F)(F)F)n3)n2)C(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZCDJCENSNODKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6N5O2S/c1-6-10(12(27)28)24-11(29-6)9(14(16,17)18)7-3-2-4-8(23-7)26-5-22-13(25-26)15(19,20)21/h2-5,9H,1H3,(H,27,28).
What are the key properties of 5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid?
5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 437.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2,2,2-trifluoro-1-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 58621421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).