5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione

C6H4BrN3S2 — CID 107963245

IUPAC5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2csc(Br)c2)[nH][nH]1
InChIInChI=1S/C6H4BrN3S2/c7-4-1-3(2-12-4)5-8-6(11)10-9-5/h1-2H,(H2,8,9,10,11)
InChIKeyGKGCRIUAHAOMLM-UHFFFAOYSA-N
MW262.16 g/mol
LogP2.96
Rot. Bonds1

About 5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 107963245) has the molecular formula C6H4BrN3S2 and a molecular weight of 262.16 g/mol. Its IUPAC name is 5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID107963245
Molecular FormulaC6H4BrN3S2
Molecular Weight262.16 g/mol
Exact Mass260.90
IUPAC Name5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2csc(Br)c2)[nH][nH]1
InChIInChI=1S/C6H4BrN3S2/c7-4-1-3(2-12-4)5-8-6(11)10-9-5/h1-2H,(H2,8,9,10,11)
InChIKeyGKGCRIUAHAOMLM-UHFFFAOYSA-N
XLogP2.96
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 107963245) is 5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2csc(Br)c2)[nH][nH]1.
What is the InChIKey of 5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is GKGCRIUAHAOMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3S2/c7-4-1-3(2-12-4)5-8-6(11)10-9-5/h1-2H,(H2,8,9,10,11).
What are the key properties of 5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 262.16 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 107963245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).