4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

C10H19N4S+ — CID 7258138

IUPAC4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCc1nn(C[NH+]2CCCCC2)c(=S)n1C
InChIInChI=1S/C10H18N4S/c1-9-11-14(10(15)12(9)2)8-13-6-4-3-5-7-13/h3-8H2,1-2H3/p+1
InChIKeyYSPGGZFXIOIMCT-UHFFFAOYSA-O
MW227.36 g/mol
LogP0.29
Rot. Bonds2

About 4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 7258138) has the molecular formula C10H19N4S+ and a molecular weight of 227.36 g/mol. Its IUPAC name is 4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID7258138
Molecular FormulaC10H19N4S+
Molecular Weight227.36 g/mol
Exact Mass227.13
IUPAC Name4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCc1nn(C[NH+]2CCCCC2)c(=S)n1C
InChIInChI=1S/C10H18N4S/c1-9-11-14(10(15)12(9)2)8-13-6-4-3-5-7-13/h3-8H2,1-2H3/p+1
InChIKeyYSPGGZFXIOIMCT-UHFFFAOYSA-O
XLogP0.29
TPSA27.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione (CID 7258138) is 4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione is Cc1nn(C[NH+]2CCCCC2)c(=S)n1C.
What is the InChIKey of 4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is YSPGGZFXIOIMCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N4S/c1-9-11-14(10(15)12(9)2)8-13-6-4-3-5-7-13/h3-8H2,1-2H3/p+1.
What are the key properties of 4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione?
4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 227.36 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 7258138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).