5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione

C6H5N3S2 — CID 18935423

IUPAC5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccsc2)[nH][nH]1
InChIInChI=1S/C6H5N3S2/c10-6-7-5(8-9-6)4-1-2-11-3-4/h1-3H,(H2,7,8,9,10)
InChIKeyBLJHFPBLROCHPT-UHFFFAOYSA-N
MW183.26 g/mol
LogP2.20
Rot. Bonds1

About 5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione

5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 18935423) has the molecular formula C6H5N3S2 and a molecular weight of 183.26 g/mol. Its IUPAC name is 5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID18935423
Molecular FormulaC6H5N3S2
Molecular Weight183.26 g/mol
Exact Mass182.99
IUPAC Name5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccsc2)[nH][nH]1
InChIInChI=1S/C6H5N3S2/c10-6-7-5(8-9-6)4-1-2-11-3-4/h1-3H,(H2,7,8,9,10)
InChIKeyBLJHFPBLROCHPT-UHFFFAOYSA-N
XLogP2.20
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.26
LogP ≤ 52.20
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 5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione (CID 18935423) is 5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2ccsc2)[nH][nH]1.
What is the InChIKey of 5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is BLJHFPBLROCHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3S2/c10-6-7-5(8-9-6)4-1-2-11-3-4/h1-3H,(H2,7,8,9,10).
What are the key properties of 5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione?
5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 183.26 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-3-yl-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 18935423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).