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

C7H12N4S — CID 130679098

IUPAC3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C1CN(C)C1
InChIInChI=1S/C7H12N4S/c1-5-8-9-7(12)11(5)6-3-10(2)4-6/h6H,3-4H2,1-2H3,(H,9,12)
InChIKeyJJIVGAGOQFSQHI-UHFFFAOYSA-N
MW184.27 g/mol
LogP0.74
Rot. Bonds1

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

3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 130679098) has the molecular formula C7H12N4S and a molecular weight of 184.27 g/mol. Its IUPAC name is 3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID130679098
Molecular FormulaC7H12N4S
Molecular Weight184.27 g/mol
Exact Mass184.08
IUPAC Name3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1C1CN(C)C1
InChIInChI=1S/C7H12N4S/c1-5-8-9-7(12)11(5)6-3-10(2)4-6/h6H,3-4H2,1-2H3,(H,9,12)
InChIKeyJJIVGAGOQFSQHI-UHFFFAOYSA-N
XLogP0.74
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.27
LogP ≤ 50.74
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 3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione (CID 130679098) is 3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1C1CN(C)C1.
What is the InChIKey of 3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JJIVGAGOQFSQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S/c1-5-8-9-7(12)11(5)6-3-10(2)4-6/h6H,3-4H2,1-2H3,(H,9,12).
What are the key properties of 3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione?
3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 184.27 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-methylazetidin-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 130679098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).