2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

C18H19N4S2+ — CID 7911294

IUPAC2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cccs2)[nH]n1C[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C18H18N4S2/c23-18-19-17(16-7-4-12-24-16)20-22(18)13-21-10-8-15(9-11-21)14-5-2-1-3-6-14/h1-8,12H,9-11,13H2,(H,19,20,23)/p+1
InChIKeyOAYSOUSCLYRCJN-UHFFFAOYSA-O
MW355.51 g/mol
LogP3.00
Rot. Bonds4

About 2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 7911294) has the molecular formula C18H19N4S2+ and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
PubChem CID7911294
Molecular FormulaC18H19N4S2+
Molecular Weight355.51 g/mol
Exact Mass355.10
IUPAC Name2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2cccs2)[nH]n1C[NH+]1CC=C(c2ccccc2)CC1
InChIInChI=1S/C18H18N4S2/c23-18-19-17(16-7-4-12-24-16)20-22(18)13-21-10-8-15(9-11-21)14-5-2-1-3-6-14/h1-8,12H,9-11,13H2,(H,19,20,23)/p+1
InChIKeyOAYSOUSCLYRCJN-UHFFFAOYSA-O
XLogP3.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 7480093
[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331101
2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9321338
ethyl 1-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7911137
2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 4845709
2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9321339
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 92510205
[4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331398
4,5-dicyclopropyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9236082
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9285281
5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 51568408
2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9325351

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (CID 7911294) is 2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is S=c1nc(-c2cccs2)[nH]n1C[NH+]1CC=C(c2ccccc2)CC1.
What is the InChIKey of 2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is OAYSOUSCLYRCJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N4S2/c23-18-19-17(16-7-4-12-24-16)20-22(18)13-21-10-8-15(9-11-21)14-5-2-1-3-6-14/h1-8,12H,9-11,13H2,(H,19,20,23)/p+1.
What are the key properties of 2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 355.51 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 7911294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).