2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C16H20N6S+2 — CID 9280406

IUPAC2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESS=c1n(C[NH+]2CCN(c3cc[nH+]cc3)CC2)nc2ccccn12
InChIInChI=1S/C16H18N6S/c23-16-21-8-2-1-3-15(21)18-22(16)13-19-9-11-20(12-10-19)14-4-6-17-7-5-14/h1-8H,9-13H2/p+2
InChIKeyUOXXMJKPKYXFKA-UHFFFAOYSA-P
MW328.44 g/mol
LogP0.04
Rot. Bonds3

About 2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 9280406) has the molecular formula C16H20N6S+2 and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID9280406
Molecular FormulaC16H20N6S+2
Molecular Weight328.44 g/mol
Exact Mass328.15
IUPAC Name2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESS=c1n(C[NH+]2CCN(c3cc[nH+]cc3)CC2)nc2ccccn12
InChIInChI=1S/C16H18N6S/c23-16-21-8-2-1-3-15(21)18-22(16)13-19-9-11-20(12-10-19)14-4-6-17-7-5-14/h1-8H,9-13H2/p+2
InChIKeyUOXXMJKPKYXFKA-UHFFFAOYSA-P
XLogP0.04
TPSA44.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methyl-1,4-diazepane-1,4-diium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 2372774
5-(4-fluorophenyl)-4-methyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280329
1-(3-fluorophenyl)-4-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]tetrazole-5-thione
CID 9280823
2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 9319401
5-(4-methoxyphenyl)-3-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9280344
2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one iodide
CID 139051943
5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232536
2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 43029562
2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 42884793
3-[(4-phenylpiperazin-1-ium-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 2393424
N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide
CID 17479548
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92763186

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 9280406) is 2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is S=c1n(C[NH+]2CCN(c3cc[nH+]cc3)CC2)nc2ccccn12.
What is the InChIKey of 2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is UOXXMJKPKYXFKA-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H18N6S/c23-16-21-8-2-1-3-15(21)18-22(16)13-19-9-11-20(12-10-19)14-4-6-17-7-5-14/h1-8H,9-13H2/p+2.
What are the key properties of 2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 328.44 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 9280406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).