1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid

C13H13N5O3 — CID 18449191

IUPAC1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid
SMILESCC(C)Nc1nc2cc(C(=O)O)ccc2n2c(=O)[nH]nc12
InChIInChI=1S/C13H13N5O3/c1-6(2)14-10-11-16-17-13(21)18(11)9-4-3-7(12(19)20)5-8(9)15-10/h3-6H,1-2H3,(H,14,15)(H,17,21)(H,19,20)
InChIKeyVJSOYZQMZRSTAK-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.09
Rot. Bonds3

About 1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid

1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid (PubChem CID 18449191) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid.

Molecular Properties

Compound Name1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid
PubChem CID18449191
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid
SMILESCC(C)Nc1nc2cc(C(=O)O)ccc2n2c(=O)[nH]nc12
InChIInChI=1S/C13H13N5O3/c1-6(2)14-10-11-16-17-13(21)18(11)9-4-3-7(12(19)20)5-8(9)15-10/h3-6H,1-2H3,(H,14,15)(H,17,21)(H,19,20)
InChIKeyVJSOYZQMZRSTAK-UHFFFAOYSA-N
XLogP1.09
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
The IUPAC name of 1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid (CID 18449191) is 1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid.
What is the SMILES notation for 1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
The canonical SMILES for 1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid is CC(C)Nc1nc2cc(C(=O)O)ccc2n2c(=O)[nH]nc12.
What is the InChIKey of 1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
The InChIKey is VJSOYZQMZRSTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-6(2)14-10-11-16-17-13(21)18(11)9-4-3-7(12(19)20)5-8(9)15-10/h3-6H,1-2H3,(H,14,15)(H,17,21)(H,19,20).
What are the key properties of 1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid?
1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-4-(propan-2-ylamino)-2H-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylic acid is sourced from PubChem (CID 18449191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).