2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

C18H17N5S2 — CID 24563715

IUPAC2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESS=c1n(CN2CCCC2c2cccnc2)nc2sc3ccccc3n12
InChIInChI=1S/C18H17N5S2/c24-18-22(20-17-23(18)15-6-1-2-8-16(15)25-17)12-21-10-4-7-14(21)13-5-3-9-19-11-13/h1-3,5-6,8-9,11,14H,4,7,10,12H2
InChIKeyHTEWRUFTHVLUKJ-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.27
Rot. Bonds3

About 2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (PubChem CID 24563715) has the molecular formula C18H17N5S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.

Molecular Properties

Compound Name2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
PubChem CID24563715
Molecular FormulaC18H17N5S2
Molecular Weight367.50 g/mol
Exact Mass367.09
IUPAC Name2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESS=c1n(CN2CCCC2c2cccnc2)nc2sc3ccccc3n12
InChIInChI=1S/C18H17N5S2/c24-18-22(20-17-23(18)15-6-1-2-8-16(15)25-17)12-21-10-4-7-14(21)13-5-3-9-19-11-13/h1-3,5-6,8-9,11,14H,4,7,10,12H2
InChIKeyHTEWRUFTHVLUKJ-UHFFFAOYSA-N
XLogP4.27
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.27
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

4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24563785
2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 2465482
5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
CID 24563808
4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
CID 24563721
5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24563755
5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24563781
2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 51644910
ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate
CID 46799243
3-[1-(2-phenylethyl)pyrrolidin-2-yl]pyridine
CID 91294184
3-[(2R)-1-[2-[2-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]ethoxy]ethyl]pyrrolidin-2-yl]pyridine
CID 59533117
2-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 24505413
3-[(2S)-1-(2-azidoethyl)pyrrolidin-2-yl]pyridine
CID 129495697

Frequently Asked Questions

What is the IUPAC name of 2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The IUPAC name of 2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (CID 24563715) is 2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.
What is the SMILES notation for 2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The canonical SMILES for 2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is S=c1n(CN2CCCC2c2cccnc2)nc2sc3ccccc3n12.
What is the InChIKey of 2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The InChIKey is HTEWRUFTHVLUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S2/c24-18-22(20-17-23(18)15-6-1-2-8-16(15)25-17)12-21-10-4-7-14(21)13-5-3-9-19-11-13/h1-3,5-6,8-9,11,14H,4,7,10,12H2.
What are the key properties of 2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione has a molecular weight of 367.50 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is sourced from PubChem (CID 24563715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).