2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C21H22N6S — CID 17466260

IUPAC2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESS=c1n(CN2CCN(Cc3cccc4cccnc34)CC2)nc2ccccn12
InChIInChI=1S/C21H22N6S/c28-21-26-10-2-1-8-19(26)23-27(21)16-25-13-11-24(12-14-25)15-18-6-3-5-17-7-4-9-22-20(17)18/h1-10H,11-16H2
InChIKeyLVMVPQLKNGXKQG-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.19
Rot. Bonds4

About 2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 17466260) has the molecular formula C21H22N6S and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID17466260
Molecular FormulaC21H22N6S
Molecular Weight390.52 g/mol
Exact Mass390.16
IUPAC Name2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESS=c1n(CN2CCN(Cc3cccc4cccnc34)CC2)nc2ccccn12
InChIInChI=1S/C21H22N6S/c28-21-26-10-2-1-8-19(26)23-27(21)16-25-13-11-24(12-14-25)15-18-6-3-5-17-7-4-9-22-20(17)18/h1-10H,11-16H2
InChIKeyLVMVPQLKNGXKQG-UHFFFAOYSA-N
XLogP3.19
TPSA41.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione with MolForge

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Related Compounds

2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 43029562
8-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]quinoline
CID 30385370
8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 17451460
1-(quinolin-8-ylmethyl)piperidine-4-carbaldehyde
CID 62654466
8-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025621
4-(hydroxymethyl)-1-(quinolin-8-ylmethyl)piperidin-4-ol
CID 56760267
8-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]quinoline
CID 18168047
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92763186
N'-hydroxy-1-(quinolin-8-ylmethyl)piperidine-4-carboximidamide
CID 77038510
N,N-dimethyl-4-(quinolin-8-ylmethyl)piperazine-1-sulfonamide
CID 34787759
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline
CID 18131319
5-cyclopropyl-3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 126806999

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 17466260) is 2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is S=c1n(CN2CCN(Cc3cccc4cccnc34)CC2)nc2ccccn12.
What is the InChIKey of 2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is LVMVPQLKNGXKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S/c28-21-26-10-2-1-8-19(26)23-27(21)16-25-13-11-24(12-14-25)15-18-6-3-5-17-7-4-9-22-20(17)18/h1-10H,11-16H2.
What are the key properties of 2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 390.52 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 17466260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).