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

C11H12N4O2S2 — CID 43331916

IUPAC4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESO=S1(=O)CCC(n2c(-c3cccnc3)n[nH]c2=S)C1
InChIInChI=1S/C11H12N4O2S2/c16-19(17)5-3-9(7-19)15-10(13-14-11(15)18)8-2-1-4-12-6-8/h1-2,4,6,9H,3,5,7H2,(H,14,18)
InChIKeyRYDURTMTILXQQE-UHFFFAOYSA-N
MW296.38 g/mol
LogP1.36
Rot. Bonds2

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

4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 43331916) has the molecular formula C11H12N4O2S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID43331916
Molecular FormulaC11H12N4O2S2
Molecular Weight296.38 g/mol
Exact Mass296.04
IUPAC Name4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESO=S1(=O)CCC(n2c(-c3cccnc3)n[nH]c2=S)C1
InChIInChI=1S/C11H12N4O2S2/c16-19(17)5-3-9(7-19)15-10(13-14-11(15)18)8-2-1-4-12-6-8/h1-2,4,6,9H,3,5,7H2,(H,14,18)
InChIKeyRYDURTMTILXQQE-UHFFFAOYSA-N
XLogP1.36
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.36
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-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 43331916) is 4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is O=S1(=O)CCC(n2c(-c3cccnc3)n[nH]c2=S)C1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RYDURTMTILXQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S2/c16-19(17)5-3-9(7-19)15-10(13-14-11(15)18)8-2-1-4-12-6-8/h1-2,4,6,9H,3,5,7H2,(H,14,18).
What are the key properties of 4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 296.38 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43331916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).