4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid

C17H9F3N4O2S — CID 23380767

IUPAC4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3ccccc3)c3nnc(C(F)(F)F)n3c2c1
InChIInChI=1S/C17H9F3N4O2S/c18-17(19,20)16-23-22-13-14(27-10-4-2-1-3-5-10)21-11-7-6-9(15(25)26)8-12(11)24(13)16/h1-8H,(H,25,26)
InChIKeyGAQHUHFBBXHOQF-UHFFFAOYSA-N
MW390.35 g/mol
LogP4.15
Rot. Bonds3

About 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid

4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid (PubChem CID 23380767) has the molecular formula C17H9F3N4O2S and a molecular weight of 390.35 g/mol. Its IUPAC name is 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid.

Molecular Properties

Compound Name4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
PubChem CID23380767
Molecular FormulaC17H9F3N4O2S
Molecular Weight390.35 g/mol
Exact Mass390.04
IUPAC Name4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3ccccc3)c3nnc(C(F)(F)F)n3c2c1
InChIInChI=1S/C17H9F3N4O2S/c18-17(19,20)16-23-22-13-14(27-10-4-2-1-3-5-10)21-11-7-6-9(15(25)26)8-12(11)24(13)16/h1-8H,(H,25,26)
InChIKeyGAQHUHFBBXHOQF-UHFFFAOYSA-N
XLogP4.15
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-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

Related Compounds

8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 1486608
4-chloro-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
CID 23380673
[4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]methanol
CID 23380765
N-(2-hydroxyethyl)-4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 23380883
4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 23380730
4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol
CID 23380740
3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370
3-(2-amino-2-oxoethyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82790528
[4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine
CID 23380875
8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 23380816
3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82790939
3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
CID 23380818

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid?
The IUPAC name of 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid (CID 23380767) is 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid.
What is the SMILES notation for 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid?
The canonical SMILES for 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid is O=C(O)c1ccc2nc(Sc3ccccc3)c3nnc(C(F)(F)F)n3c2c1.
What is the InChIKey of 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid?
The InChIKey is GAQHUHFBBXHOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N4O2S/c18-17(19,20)16-23-22-13-14(27-10-4-2-1-3-5-10)21-11-7-6-9(15(25)26)8-12(11)24(13)16/h1-8H,(H,25,26).
What are the key properties of 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid?
4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid has a molecular weight of 390.35 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid is sourced from PubChem (CID 23380767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).