4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione

C13H15N3O2S2 — CID 63922199

IUPAC4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=S1(=O)CCCC(n2c(-c3ccccc3)n[nH]c2=S)C1
InChIInChI=1S/C13H15N3O2S2/c17-20(18)8-4-7-11(9-20)16-12(14-15-13(16)19)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,19)
InChIKeyYKZUFNLMLDWYCS-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.36
Rot. Bonds2

About 4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione

4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 63922199) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID63922199
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=S1(=O)CCCC(n2c(-c3ccccc3)n[nH]c2=S)C1
InChIInChI=1S/C13H15N3O2S2/c17-20(18)8-4-7-11(9-20)16-12(14-15-13(16)19)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,19)
InChIKeyYKZUFNLMLDWYCS-UHFFFAOYSA-N
XLogP2.36
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 63922199) is 4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione is O=S1(=O)CCCC(n2c(-c3ccccc3)n[nH]c2=S)C1.
What is the InChIKey of 4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YKZUFNLMLDWYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c17-20(18)8-4-7-11(9-20)16-12(14-15-13(16)19)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,19).
What are the key properties of 4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 309.42 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63922199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).