2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride

C14H20ClN5O2 — CID 120572077

IUPAC2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
SMILESCC1NCCN(C(=O)Cn2nc3ccccn3c2=O)C1C.Cl
InChIInChI=1S/C14H19N5O2.ClH/c1-10-11(2)17(8-6-15-10)13(20)9-19-14(21)18-7-4-3-5-12(18)16-19;/h3-5,7,10-11,15H,6,8-9H2,1-2H3;1H
InChIKeyGGWBHVQEGHGQDK-UHFFFAOYSA-N
MW325.80 g/mol
LogP0.13
Rot. Bonds2

About 2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride

2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride (PubChem CID 120572077) has the molecular formula C14H20ClN5O2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
PubChem CID120572077
Molecular FormulaC14H20ClN5O2
Molecular Weight325.80 g/mol
Exact Mass325.13
IUPAC Name2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
SMILESCC1NCCN(C(=O)Cn2nc3ccccn3c2=O)C1C.Cl
InChIInChI=1S/C14H19N5O2.ClH/c1-10-11(2)17(8-6-15-10)13(20)9-19-14(21)18-7-4-3-5-12(18)16-19;/h3-5,7,10-11,15H,6,8-9H2,1-2H3;1H
InChIKeyGGWBHVQEGHGQDK-UHFFFAOYSA-N
XLogP0.13
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
The IUPAC name of 2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride (CID 120572077) is 2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride.
What is the SMILES notation for 2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
The canonical SMILES for 2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride is CC1NCCN(C(=O)Cn2nc3ccccn3c2=O)C1C.Cl.
What is the InChIKey of 2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
The InChIKey is GGWBHVQEGHGQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2.ClH/c1-10-11(2)17(8-6-15-10)13(20)9-19-14(21)18-7-4-3-5-12(18)16-19;/h3-5,7,10-11,15H,6,8-9H2,1-2H3;1H.
What are the key properties of 2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride has a molecular weight of 325.80 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride is sourced from PubChem (CID 120572077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).