4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C15H12ClN5O2 — CID 66686017

IUPAC4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2nc3ccc(Cl)cc3n3cnnc23)CC1
InChIInChI=1S/C15H12ClN5O2/c16-10-1-2-11-12(7-10)21-8-17-19-14(21)13(18-11)9-3-5-20(6-4-9)15(22)23/h1-3,7-8H,4-6H2,(H,22,23)
InChIKeyIUBSMXZYXGDBTK-UHFFFAOYSA-N
MW329.75 g/mol
LogP2.70
Rot. Bonds1

About 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 66686017) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID66686017
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2nc3ccc(Cl)cc3n3cnnc23)CC1
InChIInChI=1S/C15H12ClN5O2/c16-10-1-2-11-12(7-10)21-8-17-19-14(21)13(18-11)9-3-5-20(6-4-9)15(22)23/h1-3,7-8H,4-6H2,(H,22,23)
InChIKeyIUBSMXZYXGDBTK-UHFFFAOYSA-N
XLogP2.70
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 66686017) is 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(c2nc3ccc(Cl)cc3n3cnnc23)CC1.
What is the InChIKey of 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is IUBSMXZYXGDBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2/c16-10-1-2-11-12(7-10)21-8-17-19-14(21)13(18-11)9-3-5-20(6-4-9)15(22)23/h1-3,7-8H,4-6H2,(H,22,23).
What are the key properties of 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 329.75 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 66686017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).