methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate

C16H14ClF3N4O2S — CID 23380846

IUPACmethyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2c1nc(SCC(C)C)c1nnc(C(F)(F)F)n12
InChIInChI=1S/C16H14ClF3N4O2S/c1-7(2)6-27-13-12-22-23-15(16(18,19)20)24(12)10-5-8(17)4-9(11(10)21-13)14(25)26-3/h4-5,7H,6H2,1-3H3
InChIKeyWRDPPMJCIDGGIH-UHFFFAOYSA-N
MW418.83 g/mol
LogP4.48
Rot. Bonds4

About methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate

methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate (PubChem CID 23380846) has the molecular formula C16H14ClF3N4O2S and a molecular weight of 418.83 g/mol. Its IUPAC name is methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate
PubChem CID23380846
Molecular FormulaC16H14ClF3N4O2S
Molecular Weight418.83 g/mol
Exact Mass418.05
IUPAC Namemethyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2c1nc(SCC(C)C)c1nnc(C(F)(F)F)n12
InChIInChI=1S/C16H14ClF3N4O2S/c1-7(2)6-27-13-12-22-23-15(16(18,19)20)24(12)10-5-8(17)4-9(11(10)21-13)14(25)26-3/h4-5,7H,6H2,1-3H3
InChIKeyWRDPPMJCIDGGIH-UHFFFAOYSA-N
XLogP4.48
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate 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
8-(2-methylpropylsulfanyl)-5-(phenoxymethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 23380632
propan-2-yl 4-bromo-6-chloro-2-(trifluoromethyl)benzimidazole-1-carboxylate
CID 154105240
8-chloro-4-phenylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 1486608
methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499
[4-propan-2-ylsulfanyl-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]methanamine
CID 23380875
methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate
CID 164892417
methyl 3-[[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-methylpropanoate
CID 79874361
4-chloro-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
CID 23380673
methyl 5-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133097681
methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate
CID 18803992
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate?
The IUPAC name of methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate (CID 23380846) is methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate?
The canonical SMILES for methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate is COC(=O)c1cc(Cl)cc2c1nc(SCC(C)C)c1nnc(C(F)(F)F)n12.
What is the InChIKey of methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate?
The InChIKey is WRDPPMJCIDGGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O2S/c1-7(2)6-27-13-12-22-23-15(16(18,19)20)24(12)10-5-8(17)4-9(11(10)21-13)14(25)26-3/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate?
methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate has a molecular weight of 418.83 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-4-(2-methylpropylsulfanyl)-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoxaline-6-carboxylate is sourced from PubChem (CID 23380846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).