4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline

C13H7F3N6S — CID 23380730

IUPAC4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESFC(F)(F)c1nnc2c(Sc3ncc[nH]3)nc3ccccc3n12
InChIInChI=1S/C13H7F3N6S/c14-13(15,16)11-21-20-9-10(23-12-17-5-6-18-12)19-7-3-1-2-4-8(7)22(9)11/h1-6H,(H,17,18)
InChIKeyZSIYACWGTVLNPH-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.17
Rot. Bonds2

About 4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline

4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 23380730) has the molecular formula C13H7F3N6S and a molecular weight of 336.30 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID23380730
Molecular FormulaC13H7F3N6S
Molecular Weight336.30 g/mol
Exact Mass336.04
IUPAC Name4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESFC(F)(F)c1nnc2c(Sc3ncc[nH]3)nc3ccccc3n12
InChIInChI=1S/C13H7F3N6S/c14-13(15,16)11-21-20-9-10(23-12-17-5-6-18-12)19-7-3-1-2-4-8(7)22(9)11/h1-6H,(H,17,18)
InChIKeyZSIYACWGTVLNPH-UHFFFAOYSA-N
XLogP3.17
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline with MolForge

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Related Compounds

4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol
CID 23380740
8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 1486608
4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
CID 23380767
N,N-diethyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 13385730
[4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-6-yl]methanol
CID 23380765
4-(benzenesulfinyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 23380778
(E)-4-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]but-2-en-1-ol
CID 23380695
2,2-dimethyl-3-[[3-(trifluoromethyl)-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl]sulfanyl]propan-1-ol
CID 23380811
[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanol
CID 23380837
[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
8-(1H-imidazol-2-ylsulfanyl)imidazo[1,2-a]pyrazin-6-amine
CID 107784998

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline (CID 23380730) is 4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline is FC(F)(F)c1nnc2c(Sc3ncc[nH]3)nc3ccccc3n12.
What is the InChIKey of 4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is ZSIYACWGTVLNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N6S/c14-13(15,16)11-21-20-9-10(23-12-17-5-6-18-12)19-7-3-1-2-4-8(7)22(9)11/h1-6H,(H,17,18).
What are the key properties of 4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 336.30 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 23380730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).