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

C16H9F3N4S — CID 1475986

IUPAC4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESFC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccccc3n12
InChIInChI=1S/C16H9F3N4S/c17-16(18,19)15-22-21-13-14(24-10-6-2-1-3-7-10)20-11-8-4-5-9-12(11)23(13)15/h1-9H
InChIKeyBQHLYYOWGVWXDC-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.45
Rot. Bonds2

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

4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 1475986) has the molecular formula C16H9F3N4S and a molecular weight of 346.34 g/mol. Its IUPAC name is 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID1475986
Molecular FormulaC16H9F3N4S
Molecular Weight346.34 g/mol
Exact Mass346.05
IUPAC Name4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESFC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccccc3n12
InChIInChI=1S/C16H9F3N4S/c17-16(18,19)15-22-21-13-14(24-10-6-2-1-3-7-10)20-11-8-4-5-9-12(11)23(13)15/h1-9H
InChIKeyBQHLYYOWGVWXDC-UHFFFAOYSA-N
XLogP4.45
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline (CID 1475986) is 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline is FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccccc3n12.
What is the InChIKey of 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is BQHLYYOWGVWXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4S/c17-16(18,19)15-22-21-13-14(24-10-6-2-1-3-7-10)20-11-8-4-5-9-12(11)23(13)15/h1-9H.
What are the key properties of 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 346.34 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 1475986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).