4-phenyl-1,2,4-triazolidine-3,5-dithione

C8H7N3S2 — CID 4655709

IUPAC4-phenyl-1,2,4-triazolidine-3,5-dithione
SMILESS=c1[nH][nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C8H7N3S2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
InChIKeyHHMMSIFWVIWYNN-UHFFFAOYSA-N
MW209.30 g/mol
LogP2.59
Rot. Bonds1

About 4-phenyl-1,2,4-triazolidine-3,5-dithione

4-phenyl-1,2,4-triazolidine-3,5-dithione (PubChem CID 4655709) has the molecular formula C8H7N3S2 and a molecular weight of 209.30 g/mol. Its IUPAC name is 4-phenyl-1,2,4-triazolidine-3,5-dithione.

Molecular Properties

Compound Name4-phenyl-1,2,4-triazolidine-3,5-dithione
PubChem CID4655709
Molecular FormulaC8H7N3S2
Molecular Weight209.30 g/mol
Exact Mass209.01
IUPAC Name4-phenyl-1,2,4-triazolidine-3,5-dithione
SMILESS=c1[nH][nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C8H7N3S2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
InChIKeyHHMMSIFWVIWYNN-UHFFFAOYSA-N
XLogP2.59
TPSA36.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenyl-1,2,4-triazolidine-3,5-dithione?
The IUPAC name of 4-phenyl-1,2,4-triazolidine-3,5-dithione (CID 4655709) is 4-phenyl-1,2,4-triazolidine-3,5-dithione.
What is the SMILES notation for 4-phenyl-1,2,4-triazolidine-3,5-dithione?
The canonical SMILES for 4-phenyl-1,2,4-triazolidine-3,5-dithione is S=c1[nH][nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-1,2,4-triazolidine-3,5-dithione?
The InChIKey is HHMMSIFWVIWYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13).
What are the key properties of 4-phenyl-1,2,4-triazolidine-3,5-dithione?
4-phenyl-1,2,4-triazolidine-3,5-dithione has a molecular weight of 209.30 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1,2,4-triazolidine-3,5-dithione is sourced from PubChem (CID 4655709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).