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

C17H11F3N4S — CID 1475981

IUPAC4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESFC(F)(F)c1nnc2c(SCc3ccccc3)nc3ccccc3n12
InChIInChI=1S/C17H11F3N4S/c18-17(19,20)16-23-22-14-15(25-10-11-6-2-1-3-7-11)21-12-8-4-5-9-13(12)24(14)16/h1-9H,10H2
InChIKeyRRJDNWFCIYUQJS-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.59
Rot. Bonds3

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

4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 1475981) has the molecular formula C17H11F3N4S and a molecular weight of 360.36 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID1475981
Molecular FormulaC17H11F3N4S
Molecular Weight360.36 g/mol
Exact Mass360.07
IUPAC Name4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESFC(F)(F)c1nnc2c(SCc3ccccc3)nc3ccccc3n12
InChIInChI=1S/C17H11F3N4S/c18-17(19,20)16-23-22-14-15(25-10-11-6-2-1-3-7-11)21-12-8-4-5-9-13(12)24(14)16/h1-9H,10H2
InChIKeyRRJDNWFCIYUQJS-UHFFFAOYSA-N
XLogP4.59
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline (CID 1475981) is 4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline is FC(F)(F)c1nnc2c(SCc3ccccc3)nc3ccccc3n12.
What is the InChIKey of 4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is RRJDNWFCIYUQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4S/c18-17(19,20)16-23-22-14-15(25-10-11-6-2-1-3-7-11)21-12-8-4-5-9-13(12)24(14)16/h1-9H,10H2.
What are the key properties of 4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 360.36 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 1475981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).