2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride

C19H23Cl2N5O — CID 87655880

About 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride (PubChem CID 87655880) has the molecular formula C19H23Cl2N5O and a molecular weight of 410.35 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
• PubChem CID: 87655880
• Molecular Formula: C19H23Cl2N5O
• Molecular Weight: 410.35 g/mol
• Exact Mass: 409.14
• IUPAC Name: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
• SMILES: Cl.[2H]C([2H])(CCN1CCN(c2cccc(Cl)c2)CC1)n1nc2ccccn2c1=O
• InChI: InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H/i10D2
• InChIKey: OHHDIOKRWWOXMT-ZKIONQSNSA-N
• XLogP: 2.78
• TPSA: 45.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.35
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?

The IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride (CID 87655880) is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride.

What is the SMILES notation for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?

The canonical SMILES for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride is Cl.[2H]C([2H])(CCN1CCN(c2cccc(Cl)c2)CC1)n1nc2ccccn2c1=O.

What is the InChIKey of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?

The InChIKey is OHHDIOKRWWOXMT-ZKIONQSNSA-N. The full InChI is InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H/i10D2;.

What are the key properties of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride has a molecular weight of 410.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-dideuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride is sourced from PubChem (CID 87655880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).