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

C8H14N4S — CID 60974398

IUPAC4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CCCN1c1n[nH]c(=S)n1C
InChIInChI=1S/C8H14N4S/c1-6-4-3-5-12(6)7-9-10-8(13)11(7)2/h6H,3-5H2,1-2H3,(H,10,13)
InChIKeyPPFXCWPTRCYTGB-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.47
Rot. Bonds1

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

4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 60974398) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID60974398
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CCCN1c1n[nH]c(=S)n1C
InChIInChI=1S/C8H14N4S/c1-6-4-3-5-12(6)7-9-10-8(13)11(7)2/h6H,3-5H2,1-2H3,(H,10,13)
InChIKeyPPFXCWPTRCYTGB-UHFFFAOYSA-N
XLogP1.47
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.47
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-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione (CID 60974398) is 4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione is CC1CCCN1c1n[nH]c(=S)n1C.
What is the InChIKey of 4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PPFXCWPTRCYTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-6-4-3-5-12(6)7-9-10-8(13)11(7)2/h6H,3-5H2,1-2H3,(H,10,13).
What are the key properties of 4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 198.29 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 60974398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).