2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C9H7F3N4O2S2 — CID 18707872

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nnc(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n1C
InChIInChI=1S/C9H7F3N4O2S2/c1-3-14-15-7(16(3)2)20-8-13-5(9(10,11)12)4(19-8)6(17)18/h1-2H3,(H,17,18)
InChIKeyJAXPOVXNXGLBGY-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.45
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18707872) has the molecular formula C9H7F3N4O2S2 and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18707872
Molecular FormulaC9H7F3N4O2S2
Molecular Weight324.31 g/mol
Exact Mass324.00
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nnc(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n1C
InChIInChI=1S/C9H7F3N4O2S2/c1-3-14-15-7(16(3)2)20-8-13-5(9(10,11)12)4(19-8)6(17)18/h1-2H3,(H,17,18)
InChIKeyJAXPOVXNXGLBGY-UHFFFAOYSA-N
XLogP2.45
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

6-Methyl-2-trifluoromethyl-thiazolo[3,2-b][1,2,4]triazole-5-carboxylic acid
CID 2745829
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18707581
2-(1-Methyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18707768
2-[(3-Ethyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18707844
2-[(3-Butyl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18707859
2-[(5-Tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18708294
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18708410
2-[(3-Propan-2-yl-1,2,4-triazol-1-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18708517
2-(1-Tert-butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18708532
2-[1-[3-(Dimethylamino)propyl]tetrazol-5-yl]sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18708566
2-(2-Butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18708581
2-(1-Butyltetrazol-5-yl)sulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 18708703

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18707872) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is Cc1nnc(Sc2nc(C(F)(F)F)c(C(=O)O)s2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is JAXPOVXNXGLBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2S2/c1-3-14-15-7(16(3)2)20-8-13-5(9(10,11)12)4(19-8)6(17)18/h1-2H3,(H,17,18).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 324.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18707872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).