2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C16H18ClN5OS — CID 51300575

IUPAC2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CN2CCN(Cc3ccc(Cl)s3)CC2)nc2ccccn12
InChIInChI=1S/C16H18ClN5OS/c17-14-5-4-13(24-14)11-19-7-9-20(10-8-19)12-22-16(23)21-6-2-1-3-15(21)18-22/h1-6H,7-12H2
InChIKeyPRCMMUWNQBLKSO-UHFFFAOYSA-N
MW363.87 g/mol
LogP1.99
Rot. Bonds4

About 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 51300575) has the molecular formula C16H18ClN5OS and a molecular weight of 363.87 g/mol. Its IUPAC name is 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID51300575
Molecular FormulaC16H18ClN5OS
Molecular Weight363.87 g/mol
Exact Mass363.09
IUPAC Name2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CN2CCN(Cc3ccc(Cl)s3)CC2)nc2ccccn12
InChIInChI=1S/C16H18ClN5OS/c17-14-5-4-13(24-14)11-19-7-9-20(10-8-19)12-22-16(23)21-6-2-1-3-15(21)18-22/h1-6H,7-12H2
InChIKeyPRCMMUWNQBLKSO-UHFFFAOYSA-N
XLogP1.99
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42888788
2-[(4-benzhydrylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42926991
2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 18132995
2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17491036
2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 71685527
1-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidine-4-carboxamide
CID 42929839
2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 43029562
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17422926
2-[(2-methylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42929876
1-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]benzimidazole
CID 18190414
2-[2-(4-ethylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 86927836
2-(3-morpholin-4-ylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 59225842

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 51300575) is 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CN2CCN(Cc3ccc(Cl)s3)CC2)nc2ccccn12.
What is the InChIKey of 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is PRCMMUWNQBLKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5OS/c17-14-5-4-13(24-14)11-19-7-9-20(10-8-19)12-22-16(23)21-6-2-1-3-15(21)18-22/h1-6H,7-12H2.
What are the key properties of 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 363.87 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 51300575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).