1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride

C20H23Cl2N5O3 — CID 162312763

About 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride

1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride (PubChem CID 162312763) has the molecular formula C20H23Cl2N5O3 and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride
• PubChem CID: 162312763
• Molecular Formula: C20H23Cl2N5O3
• Molecular Weight: 452.34 g/mol
• Exact Mass: 451.12
• IUPAC Name: 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)C1CN(CCCn2nc3ccccn3c2=O)CCN1c1cccc(Cl)c1
• InChI: InChI=1S/C20H22ClN5O3.ClH/c21-15-5-3-6-16(13-15)24-12-11-23(14-17(24)19(27)28)8-4-10-26-20(29)25-9-2-1-7-18(25)22-26;/h1-3,5-7,9,13,17H,4,8,10-12,14H2,(H,27,28);1H
• InChIKey: QGRYHQGQWRLSFK-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 83.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.34
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride?

The IUPAC name of 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride (CID 162312763) is 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride?

The canonical SMILES for 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CN(CCCn2nc3ccccn3c2=O)CCN1c1cccc(Cl)c1.

What is the InChIKey of 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride?

The InChIKey is QGRYHQGQWRLSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3.ClH/c21-15-5-3-6-16(13-15)24-12-11-23(14-17(24)19(27)28)8-4-10-26-20(29)25-9-2-1-7-18(25)22-26;/h1-3,5-7,9,13,17H,4,8,10-12,14H2,(H,27,28);1H.

What are the key properties of 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride?

1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride has a molecular weight of 452.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 162312763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).