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

C12H16N4O2S2 — CID 79563228

IUPAC4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(Cn1c(-c2ccncc2)n[nH]c1=S)S(C)(=O)=O
InChIInChI=1S/C12H16N4O2S2/c1-12(2,20(3,17)18)8-16-10(14-15-11(16)19)9-4-6-13-7-5-9/h4-7H,8H2,1-3H3,(H,15,19)
InChIKeyZEIOQAHUTODZER-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.83
Rot. Bonds4

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

4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 79563228) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID79563228
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)(Cn1c(-c2ccncc2)n[nH]c1=S)S(C)(=O)=O
InChIInChI=1S/C12H16N4O2S2/c1-12(2,20(3,17)18)8-16-10(14-15-11(16)19)9-4-6-13-7-5-9/h4-7H,8H2,1-3H3,(H,15,19)
InChIKeyZEIOQAHUTODZER-UHFFFAOYSA-N
XLogP1.83
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 79563228) is 4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CC(C)(Cn1c(-c2ccncc2)n[nH]c1=S)S(C)(=O)=O.
What is the InChIKey of 4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZEIOQAHUTODZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-12(2,20(3,17)18)8-16-10(14-15-11(16)19)9-4-6-13-7-5-9/h4-7H,8H2,1-3H3,(H,15,19).
What are the key properties of 4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 312.42 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-2-methylsulfonylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79563228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).