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

C16H8ClF3N4S — CID 1486608

IUPAC8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESFC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12
InChIInChI=1S/C16H8ClF3N4S/c17-9-6-7-11-12(8-9)24-13(22-23-15(24)16(18,19)20)14(21-11)25-10-4-2-1-3-5-10/h1-8H
InChIKeySUUMKHOVGVYGOP-UHFFFAOYSA-N
MW380.78 g/mol
LogP5.10
Rot. Bonds2

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

8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 1486608) has the molecular formula C16H8ClF3N4S and a molecular weight of 380.78 g/mol. Its IUPAC name is 8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID1486608
Molecular FormulaC16H8ClF3N4S
Molecular Weight380.78 g/mol
Exact Mass380.01
IUPAC Name8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESFC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12
InChIInChI=1S/C16H8ClF3N4S/c17-9-6-7-11-12(8-9)24-13(22-23-15(24)16(18,19)20)14(21-11)25-10-4-2-1-3-5-10/h1-8H
InChIKeySUUMKHOVGVYGOP-UHFFFAOYSA-N
XLogP5.10
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.78
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
CID 23380767
[4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]methanol
CID 23380765
3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
CID 23380750
4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 23380730
6-chloro-1-phenyl-2-(trifluoromethyl)benzimidazole
CID 83450606
4-chloro-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
CID 23380673
[4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine
CID 23380875
4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol
CID 23380740
6-chloro-1-methyl-2-(trifluoromethyl)benzimidazole
CID 10331616
3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
CID 23380818
4-(benzenesulfinyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 23380778
N-(2-hydroxyethyl)-4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 23380883

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline (CID 1486608) is 8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline is FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12.
What is the InChIKey of 8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is SUUMKHOVGVYGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3N4S/c17-9-6-7-11-12(8-9)24-13(22-23-15(24)16(18,19)20)14(21-11)25-10-4-2-1-3-5-10/h1-8H.
What are the key properties of 8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 380.78 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 1486608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).