1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid

C18H22N4O3 — CID 70225894

IUPAC1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
SMILESCCCC(CCC)c1nnc2c(=O)[nH]c3cc(C)c(C(=O)O)cc3n12
InChIInChI=1S/C18H22N4O3/c1-4-6-11(7-5-2)15-20-21-16-17(23)19-13-8-10(3)12(18(24)25)9-14(13)22(15)16/h8-9,11H,4-7H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyWWRAVNAIZCWWLZ-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.26
Rot. Bonds6

About 1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid

1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid (PubChem CID 70225894) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid.

Molecular Properties

Compound Name1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
PubChem CID70225894
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid
SMILESCCCC(CCC)c1nnc2c(=O)[nH]c3cc(C)c(C(=O)O)cc3n12
InChIInChI=1S/C18H22N4O3/c1-4-6-11(7-5-2)15-20-21-16-17(23)19-13-8-10(3)12(18(24)25)9-14(13)22(15)16/h8-9,11H,4-7H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyWWRAVNAIZCWWLZ-UHFFFAOYSA-N
XLogP3.26
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid?
The IUPAC name of 1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid (CID 70225894) is 1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid.
What is the SMILES notation for 1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid?
The canonical SMILES for 1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid is CCCC(CCC)c1nnc2c(=O)[nH]c3cc(C)c(C(=O)O)cc3n12.
What is the InChIKey of 1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid?
The InChIKey is WWRAVNAIZCWWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-6-11(7-5-2)15-20-21-16-17(23)19-13-8-10(3)12(18(24)25)9-14(13)22(15)16/h8-9,11H,4-7H2,1-3H3,(H,19,23)(H,24,25).
What are the key properties of 1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid?
1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-4-yl-7-methyl-4-oxo-5H-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxylic acid is sourced from PubChem (CID 70225894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).