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

C16H8F3N5O2S3 — CID 18708088

IUPAC2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Sc2nnc(-c3cccs3)n2-c2cccnc2)nc1C(F)(F)F
InChIInChI=1S/C16H8F3N5O2S3/c17-16(18,19)11-10(13(25)26)28-15(21-11)29-14-23-22-12(9-4-2-6-27-9)24(14)8-3-1-5-20-7-8/h1-7H,(H,25,26)
InChIKeyNHLBRRLLHTXPEE-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.72
Rot. Bonds5

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

2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 18708088) has the molecular formula C16H8F3N5O2S3 and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID18708088
Molecular FormulaC16H8F3N5O2S3
Molecular Weight455.47 g/mol
Exact Mass454.98
IUPAC Name2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(Sc2nnc(-c3cccs3)n2-c2cccnc2)nc1C(F)(F)F
InChIInChI=1S/C16H8F3N5O2S3/c17-16(18,19)11-10(13(25)26)28-15(21-11)29-14-23-22-12(9-4-2-6-27-9)24(14)8-3-1-5-20-7-8/h1-7H,(H,25,26)
InChIKeyNHLBRRLLHTXPEE-UHFFFAOYSA-N
XLogP4.72
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 18708088) is 2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(Sc2nnc(-c3cccs3)n2-c2cccnc2)nc1C(F)(F)F.
What is the InChIKey of 2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is NHLBRRLLHTXPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N5O2S3/c17-16(18,19)11-10(13(25)26)28-15(21-11)29-14-23-22-12(9-4-2-6-27-9)24(14)8-3-1-5-20-7-8/h1-7H,(H,25,26).
What are the key properties of 2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 455.47 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).