4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione

C9H16N4S — CID 16767773

IUPAC4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CCN(c2n[nH]c(=S)n2C)CC1
InChIInChI=1S/C9H16N4S/c1-7-3-5-13(6-4-7)8-10-11-9(14)12(8)2/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyDTDABYSUCMSLAQ-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.71
Rot. Bonds1

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

4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 16767773) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID16767773
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CCN(c2n[nH]c(=S)n2C)CC1
InChIInChI=1S/C9H16N4S/c1-7-3-5-13(6-4-7)8-10-11-9(14)12(8)2/h7H,3-6H2,1-2H3,(H,11,14)
InChIKeyDTDABYSUCMSLAQ-UHFFFAOYSA-N
XLogP1.71
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.71
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-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione (CID 16767773) is 4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is CC1CCN(c2n[nH]c(=S)n2C)CC1.
What is the InChIKey of 4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DTDABYSUCMSLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-7-3-5-13(6-4-7)8-10-11-9(14)12(8)2/h7H,3-6H2,1-2H3,(H,11,14).
What are the key properties of 4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 212.32 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylpiperidin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16767773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).