4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid

C14H14N4O3S — CID 146000458

IUPAC4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
SMILESCCSc1cc2c(=O)c(C(=O)O)cn(C)c2c2nnn(C)c12
InChIInChI=1S/C14H14N4O3S/c1-4-22-9-5-7-11(10-12(9)18(3)16-15-10)17(2)6-8(13(7)19)14(20)21/h5-6H,4H2,1-3H3,(H,20,21)
InChIKeyPNMRYOBARZEJOA-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.63
Rot. Bonds3

About 4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid

4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid (PubChem CID 146000458) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
PubChem CID146000458
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
SMILESCCSc1cc2c(=O)c(C(=O)O)cn(C)c2c2nnn(C)c12
InChIInChI=1S/C14H14N4O3S/c1-4-22-9-5-7-11(10-12(9)18(3)16-15-10)17(2)6-8(13(7)19)14(20)21/h5-6H,4H2,1-3H3,(H,20,21)
InChIKeyPNMRYOBARZEJOA-UHFFFAOYSA-N
XLogP1.63
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid?
The IUPAC name of 4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid (CID 146000458) is 4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid.
What is the SMILES notation for 4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid?
The canonical SMILES for 4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid is CCSc1cc2c(=O)c(C(=O)O)cn(C)c2c2nnn(C)c12.
What is the InChIKey of 4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid?
The InChIKey is PNMRYOBARZEJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-4-22-9-5-7-11(10-12(9)18(3)16-15-10)17(2)6-8(13(7)19)14(20)21/h5-6H,4H2,1-3H3,(H,20,21).
What are the key properties of 4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid?
4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid has a molecular weight of 318.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid is sourced from PubChem (CID 146000458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).