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

C21H26ClN5O — CID 10524995

IUPAC2-[3-[4-(3-chlorophenyl)-2-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCC1CN(c2cccc(Cl)c2)CCN1CCCn1nc2ccccn2c1=O
InChIInChI=1S/C21H26ClN5O/c1-2-18-16-25(19-8-5-7-17(22)15-19)14-13-24(18)10-6-12-27-21(28)26-11-4-3-9-20(26)23-27/h3-5,7-9,11,15,18H,2,6,10,12-14,16H2,1H3
InChIKeyNXKQJTIEWHWYMT-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.14
Rot. Bonds6

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

2-[3-[4-(3-chlorophenyl)-2-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 10524995) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)-2-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[4-(3-chlorophenyl)-2-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID10524995
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name2-[3-[4-(3-chlorophenyl)-2-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCC1CN(c2cccc(Cl)c2)CCN1CCCn1nc2ccccn2c1=O
InChIInChI=1S/C21H26ClN5O/c1-2-18-16-25(19-8-5-7-17(22)15-19)14-13-24(18)10-6-12-27-21(28)26-11-4-3-9-20(26)23-27/h3-5,7-9,11,15,18H,2,6,10,12-14,16H2,1H3
InChIKeyNXKQJTIEWHWYMT-UHFFFAOYSA-N
XLogP3.14
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.14
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-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-[4-(3-chlorophenyl)-2-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 10524995) is 2-[3-[4-(3-chlorophenyl)-2-ethylpiperazin-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-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-[4-(3-chlorophenyl)-2-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCC1CN(c2cccc(Cl)c2)CCN1CCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-[3-[4-(3-chlorophenyl)-2-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is NXKQJTIEWHWYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-2-18-16-25(19-8-5-7-17(22)15-19)14-13-24(18)10-6-12-27-21(28)26-11-4-3-9-20(26)23-27/h3-5,7-9,11,15,18H,2,6,10,12-14,16H2,1H3.
What are the key properties of 2-[3-[4-(3-chlorophenyl)-2-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-[4-(3-chlorophenyl)-2-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 399.93 g/mol, XLogP of 3.14, 6 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-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 10524995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).