2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C19H22ClN5O2 — CID 46781917

IUPAC2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCCN2CCN(c3ccc(O)c(Cl)c3)CC2)nc2ccccn12
InChIInChI=1S/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2
InChIKeyFNUZSRSXQFIOPL-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.07
Rot. Bonds5

About 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 46781917) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID46781917
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCCN2CCN(c3ccc(O)c(Cl)c3)CC2)nc2ccccn12
InChIInChI=1S/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2
InChIKeyFNUZSRSXQFIOPL-UHFFFAOYSA-N
XLogP2.07
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 46781917) is 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCCN2CCN(c3ccc(O)c(Cl)c3)CC2)nc2ccccn12.
What is the InChIKey of 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is FNUZSRSXQFIOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2.
What are the key properties of 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 387.87 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 46781917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).