8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline

C14H12BrF3N4S — CID 23380816

IUPAC8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCC(C)CSc1nc2ccc(Br)cc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C14H12BrF3N4S/c1-7(2)6-23-12-11-20-21-13(14(16,17)18)22(11)10-5-8(15)3-4-9(10)19-12/h3-5,7H,6H2,1-2H3
InChIKeyGVFPUSZKWCDHGT-UHFFFAOYSA-N
MW405.24 g/mol
LogP4.81
Rot. Bonds3

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

8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 23380816) has the molecular formula C14H12BrF3N4S and a molecular weight of 405.24 g/mol. Its IUPAC name is 8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID23380816
Molecular FormulaC14H12BrF3N4S
Molecular Weight405.24 g/mol
Exact Mass403.99
IUPAC Name8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCC(C)CSc1nc2ccc(Br)cc2n2c(C(F)(F)F)nnc12
InChIInChI=1S/C14H12BrF3N4S/c1-7(2)6-23-12-11-20-21-13(14(16,17)18)22(11)10-5-8(15)3-4-9(10)19-12/h3-5,7H,6H2,1-2H3
InChIKeyGVFPUSZKWCDHGT-UHFFFAOYSA-N
XLogP4.81
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline with MolForge

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Related Compounds

3-[4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
CID 23380818
[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
5-[[8-fluoro-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]pentan-1-ol
CID 23380677
methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate
CID 23380846
N-(2-hydroxyethyl)-4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
CID 23380883
8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 1486608
8-(2-methylpropylsulfanyl)-5-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 23380632
8-fluoro-N-propan-2-yl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 13385802
4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
CID 23380767
3-[4-(4-fluorophenyl)sulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]propan-1-ol
CID 23380750
4,4,4-trifluoro-3-[[1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]sulfanyl]butan-1-ol
CID 23380740

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline (CID 23380816) is 8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline is CC(C)CSc1nc2ccc(Br)cc2n2c(C(F)(F)F)nnc12.
What is the InChIKey of 8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is GVFPUSZKWCDHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N4S/c1-7(2)6-23-12-11-20-21-13(14(16,17)18)22(11)10-5-8(15)3-4-9(10)19-12/h3-5,7H,6H2,1-2H3.
What are the key properties of 8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline?
8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 405.24 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 23380816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).