2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C18H21N5O2 — CID 17422926

IUPAC2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOc1ccc(N2CCN(Cn3nc4ccccn4c3=O)CC2)cc1
InChIInChI=1S/C18H21N5O2/c1-25-16-7-5-15(6-8-16)21-12-10-20(11-13-21)14-23-18(24)22-9-3-2-4-17(22)19-23/h2-9H,10-14H2,1H3
InChIKeyLWCDEYMDDDLSDZ-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.28
Rot. Bonds4

About 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 17422926) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID17422926
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOc1ccc(N2CCN(Cn3nc4ccccn4c3=O)CC2)cc1
InChIInChI=1S/C18H21N5O2/c1-25-16-7-5-15(6-8-16)21-12-10-20(11-13-21)14-23-18(24)22-9-3-2-4-17(22)19-23/h2-9H,10-14H2,1H3
InChIKeyLWCDEYMDDDLSDZ-UHFFFAOYSA-N
XLogP1.28
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 18132995
2-[2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 86927912
2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17491036
ethane;2-ethyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 177158440
2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 51300575
2-[2-(4-ethylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 86927836
2-[2-[2-(4-methoxyphenyl)azepan-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42950845
2-[(2-bromo-5-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 65325876
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 2428145
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;methanol
CID 19795514
2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 111122508
(5S)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2455635

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 17422926) is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is COc1ccc(N2CCN(Cn3nc4ccccn4c3=O)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is LWCDEYMDDDLSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-25-16-7-5-15(6-8-16)21-12-10-20(11-13-21)14-23-18(24)22-9-3-2-4-17(22)19-23/h2-9H,10-14H2,1H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 339.40 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 17422926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).