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

C12H10N4O3 — CID 25005790

IUPAC3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2ccc3c(nnn3C)c21
InChIInChI=1S/C12H10N4O3/c1-15-5-7(12(18)19)11(17)6-3-4-8-9(10(6)15)13-14-16(8)2/h3-5H,1-2H3,(H,18,19)
InChIKeyCCTBSELWWCTWKY-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.52
Rot. Bonds1

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

3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid (PubChem CID 25005790) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
PubChem CID25005790
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2ccc3c(nnn3C)c21
InChIInChI=1S/C12H10N4O3/c1-15-5-7(12(18)19)11(17)6-3-4-8-9(10(6)15)13-14-16(8)2/h3-5H,1-2H3,(H,18,19)
InChIKeyCCTBSELWWCTWKY-UHFFFAOYSA-N
XLogP0.52
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid?
The IUPAC name of 3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid (CID 25005790) is 3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid.
What is the SMILES notation for 3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid?
The canonical SMILES for 3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2ccc3c(nnn3C)c21.
What is the InChIKey of 3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid?
The InChIKey is CCTBSELWWCTWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-15-5-7(12(18)19)11(17)6-3-4-8-9(10(6)15)13-14-16(8)2/h3-5H,1-2H3,(H,18,19).
What are the key properties of 3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid?
3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid has a molecular weight of 258.24 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylic acid is sourced from PubChem (CID 25005790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).