2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C16H19N5S2 — CID 43029562

IUPAC2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESS=c1n(CN2CCN(Cc3cccs3)CC2)nc2ccccn12
InChIInChI=1S/C16H19N5S2/c22-16-20-6-2-1-5-15(20)17-21(16)13-19-9-7-18(8-10-19)12-14-4-3-11-23-14/h1-6,11H,7-10,12-13H2
InChIKeyVNHFUBLYFYIVCP-UHFFFAOYSA-N
MW345.50 g/mol
LogP2.70
Rot. Bonds4

About 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 43029562) has the molecular formula C16H19N5S2 and a molecular weight of 345.50 g/mol. Its IUPAC name is 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID43029562
Molecular FormulaC16H19N5S2
Molecular Weight345.50 g/mol
Exact Mass345.11
IUPAC Name2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESS=c1n(CN2CCN(Cc3cccs3)CC2)nc2ccccn12
InChIInChI=1S/C16H19N5S2/c22-16-20-6-2-1-5-15(20)17-21(16)13-19-9-7-18(8-10-19)12-14-4-3-11-23-14/h1-6,11H,7-10,12-13H2
InChIKeyVNHFUBLYFYIVCP-UHFFFAOYSA-N
XLogP2.70
TPSA28.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 46815897
2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 17466260
2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 51300575
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92763186
2-[[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 17486269
2-[[4-[(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92857458
2-[[4-[(1S)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92857459
3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione
CID 30245525
N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide
CID 17479548
4-(thiophen-2-ylmethyl)thiomorpholine
CID 792399
4-(thiophen-2-ylmethyl)piperazine-1-carbaldehyde
CID 60679812
2-[(4-methylpiperidin-1-yl)methyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
CID 7911188

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 43029562) is 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is S=c1n(CN2CCN(Cc3cccs3)CC2)nc2ccccn12.
What is the InChIKey of 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is VNHFUBLYFYIVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S2/c22-16-20-6-2-1-5-15(20)17-21(16)13-19-9-7-18(8-10-19)12-14-4-3-11-23-14/h1-6,11H,7-10,12-13H2.
What are the key properties of 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 345.50 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 43029562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).