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

C6H4IN3S2 — CID 79693896

IUPAC5-(5-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2csc(I)c2)[nH][nH]1
InChIInChI=1S/C6H4IN3S2/c7-4-1-3(2-12-4)5-8-6(11)10-9-5/h1-2H,(H2,8,9,10,11)
InChIKeyPVZMDNNOYHUBCW-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.80
Rot. Bonds1

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

5-(5-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 79693896) has the molecular formula C6H4IN3S2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 5-(5-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(5-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID79693896
Molecular FormulaC6H4IN3S2
Molecular Weight309.16 g/mol
Exact Mass308.89
IUPAC Name5-(5-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2csc(I)c2)[nH][nH]1
InChIInChI=1S/C6H4IN3S2/c7-4-1-3(2-12-4)5-8-6(11)10-9-5/h1-2H,(H2,8,9,10,11)
InChIKeyPVZMDNNOYHUBCW-UHFFFAOYSA-N
XLogP2.80
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(5-iodothiophen-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-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(5-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 79693896) is 5-(5-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(5-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(5-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2csc(I)c2)[nH][nH]1.
What is the InChIKey of 5-(5-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is PVZMDNNOYHUBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4IN3S2/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-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(5-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 309.16 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 79693896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).