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

C12H13F3N4O2S2 — CID 18708294

IUPAC2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCn1c(Sc2nc(C(F)(F)F)c(C(=O)O)s2)nnc1C(C)(C)C
InChIInChI=1S/C12H13F3N4O2S2/c1-11(2,3)8-17-18-9(19(8)4)23-10-16-6(12(13,14)15)5(22-10)7(20)21/h1-4H3,(H,20,21)
InChIKeyUWWHIELCYYOBHY-UHFFFAOYSA-N
MW366.39 g/mol
LogP3.44
Rot. Bonds3

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

2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18708294) has the molecular formula C12H13F3N4O2S2 and a molecular weight of 366.39 g/mol. Its IUPAC name is 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18708294
Molecular FormulaC12H13F3N4O2S2
Molecular Weight366.39 g/mol
Exact Mass366.04
IUPAC Name2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCn1c(Sc2nc(C(F)(F)F)c(C(=O)O)s2)nnc1C(C)(C)C
InChIInChI=1S/C12H13F3N4O2S2/c1-11(2,3)8-17-18-9(19(8)4)23-10-16-6(12(13,14)15)5(22-10)7(20)21/h1-4H3,(H,20,21)
InChIKeyUWWHIELCYYOBHY-UHFFFAOYSA-N
XLogP3.44
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18708294) is 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is Cn1c(Sc2nc(C(F)(F)F)c(C(=O)O)s2)nnc1C(C)(C)C.
What is the InChIKey of 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is UWWHIELCYYOBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2S2/c1-11(2,3)8-17-18-9(19(8)4)23-10-16-6(12(13,14)15)5(22-10)7(20)21/h1-4H3,(H,20,21).
What are the key properties of 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 366.39 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).