6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione

C18H16N6O4S — CID 24622191

IUPAC6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCCC3c3nnc4ccccn34)cc2[nH]c1=O
InChIInChI=1S/C18H16N6O4S/c25-17-18(26)20-13-10-11(6-7-12(13)19-17)29(27,28)24-9-3-4-14(24)16-22-21-15-5-1-2-8-23(15)16/h1-2,5-8,10,14H,3-4,9H2,(H,19,25)(H,20,26)
InChIKeyLYSXPVWLVYIWEG-UHFFFAOYSA-N
MW412.43 g/mol
LogP0.78
Rot. Bonds3

About 6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione

6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 24622191) has the molecular formula C18H16N6O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is 6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
PubChem CID24622191
Molecular FormulaC18H16N6O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC Name6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCCC3c3nnc4ccccn34)cc2[nH]c1=O
InChIInChI=1S/C18H16N6O4S/c25-17-18(26)20-13-10-11(6-7-12(13)19-17)29(27,28)24-9-3-4-14(24)16-22-21-15-5-1-2-8-23(15)16/h1-2,5-8,10,14H,3-4,9H2,(H,19,25)(H,20,26)
InChIKeyLYSXPVWLVYIWEG-UHFFFAOYSA-N
XLogP0.78
TPSA133.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione (CID 24622191) is 6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2ccc(S(=O)(=O)N3CCCC3c3nnc4ccccn34)cc2[nH]c1=O.
What is the InChIKey of 6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is LYSXPVWLVYIWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4S/c25-17-18(26)20-13-10-11(6-7-12(13)19-17)29(27,28)24-9-3-4-14(24)16-22-21-15-5-1-2-8-23(15)16/h1-2,5-8,10,14H,3-4,9H2,(H,19,25)(H,20,26).
What are the key properties of 6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 412.43 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 24622191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).