2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C20H22ClN5O2 — CID 10668661

IUPAC2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC1C(=O)N(c2cccc(Cl)c2)CCN1CCCn1nc2ccccn2c1=O
InChIInChI=1S/C20H22ClN5O2/c1-15-19(27)24(17-7-4-6-16(21)14-17)13-12-23(15)9-5-11-26-20(28)25-10-3-2-8-18(25)22-26/h2-4,6-8,10,14-15H,5,9,11-13H2,1H3
InChIKeyUBRZXJVSJKXZNI-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.28
Rot. Bonds5

About 2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 10668661) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID10668661
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC1C(=O)N(c2cccc(Cl)c2)CCN1CCCn1nc2ccccn2c1=O
InChIInChI=1S/C20H22ClN5O2/c1-15-19(27)24(17-7-4-6-16(21)14-17)13-12-23(15)9-5-11-26-20(28)25-10-3-2-8-18(25)22-26/h2-4,6-8,10,14-15H,5,9,11-13H2,1H3
InChIKeyUBRZXJVSJKXZNI-UHFFFAOYSA-N
XLogP2.28
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 10668661) is 2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC1C(=O)N(c2cccc(Cl)c2)CCN1CCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is UBRZXJVSJKXZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-15-19(27)24(17-7-4-6-16(21)14-17)13-12-23(15)9-5-11-26-20(28)25-10-3-2-8-18(25)22-26/h2-4,6-8,10,14-15H,5,9,11-13H2,1H3.
What are the key properties of 2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-[4-(3-chlorophenyl)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 399.88 g/mol, XLogP of 2.28, 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)-2-methyl-3-oxopiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 10668661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).