4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

C9H17N4S+ — CID 2374600

IUPAC4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCn1cnn(C[NH+]2CCCCC2)c1=S
InChIInChI=1S/C9H16N4S/c1-11-7-10-13(9(11)14)8-12-5-3-2-4-6-12/h7H,2-6,8H2,1H3/p+1
InChIKeyWPPGFQLBVKNAET-UHFFFAOYSA-O
MW213.33 g/mol
LogP-0.02
Rot. Bonds2

About 4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 2374600) has the molecular formula C9H17N4S+ and a molecular weight of 213.33 g/mol. Its IUPAC name is 4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID2374600
Molecular FormulaC9H17N4S+
Molecular Weight213.33 g/mol
Exact Mass213.12
IUPAC Name4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCn1cnn(C[NH+]2CCCCC2)c1=S
InChIInChI=1S/C9H16N4S/c1-11-7-10-13(9(11)14)8-12-5-3-2-4-6-12/h7H,2-6,8H2,1H3/p+1
InChIKeyWPPGFQLBVKNAET-UHFFFAOYSA-O
XLogP-0.02
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 2374601
5,7-Bis(ethylamino)-2-(piperidin-1-ylmethyl)-[1,2,4]triazolo[4,3-a][1,3,5]triazine-3-thione
CID 4186551
Cyclohexyl-ethyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 2374641
2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2374771
2-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2374774
2-[[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2374985
2-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2374988
2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2374990
4-methyl-2-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 2375045
4-methyl-2-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 2375047
2-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2392424
2-[[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 2392426

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione (CID 2374600) is 4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione is Cn1cnn(C[NH+]2CCCCC2)c1=S.
What is the InChIKey of 4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is WPPGFQLBVKNAET-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N4S/c1-11-7-10-13(9(11)14)8-12-5-3-2-4-6-12/h7H,2-6,8H2,1H3/p+1.
What are the key properties of 4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione?
4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 213.33 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 2374600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).