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

C13H19N4S2+ — CID 7480093

IUPAC2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCC1CC[NH+](Cn2[nH]c(-c3cccs3)nc2=S)CC1
InChIInChI=1S/C13H18N4S2/c1-10-4-6-16(7-5-10)9-17-13(18)14-12(15-17)11-3-2-8-19-11/h2-3,8,10H,4-7,9H2,1H3,(H,14,15,18)/p+1
InChIKeyIIPCZDQFVXZXPM-UHFFFAOYSA-O
MW295.46 g/mol
LogP1.94
Rot. Bonds3

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

2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 7480093) has the molecular formula C13H19N4S2+ and a molecular weight of 295.46 g/mol. Its IUPAC name is 2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
PubChem CID7480093
Molecular FormulaC13H19N4S2+
Molecular Weight295.46 g/mol
Exact Mass295.10
IUPAC Name2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESCC1CC[NH+](Cn2[nH]c(-c3cccs3)nc2=S)CC1
InChIInChI=1S/C13H18N4S2/c1-10-4-6-16(7-5-10)9-17-13(18)14-12(15-17)11-3-2-8-19-11/h2-3,8,10H,4-7,9H2,1H3,(H,14,15,18)/p+1
InChIKeyIIPCZDQFVXZXPM-UHFFFAOYSA-O
XLogP1.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7911137
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
[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-[(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
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 92510205
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)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9285281
2-[[benzyl(methyl)amino]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 4845709
2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9325351
[4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331398
methyl (2S,4S)-4-hydroxy-1-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]pyrrolidine-2-carboxylate
CID 9237709
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (CID 7480093) is 2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is CC1CC[NH+](Cn2[nH]c(-c3cccs3)nc2=S)CC1.
What is the InChIKey of 2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is IIPCZDQFVXZXPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4S2/c1-10-4-6-16(7-5-10)9-17-13(18)14-12(15-17)11-3-2-8-19-11/h2-3,8,10H,4-7,9H2,1H3,(H,14,15,18)/p+1.
What are the key properties of 2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 295.46 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 7480093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).