5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione

C8H8N4O3S — CID 138811069

IUPAC5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione
SMILESO=[N+]([O-])c1cccc(C2NNC(=S)N2)c1O
InChIInChI=1S/C8H8N4O3S/c13-6-4(7-9-8(16)11-10-7)2-1-3-5(6)12(14)15/h1-3,7,10,13H,(H2,9,11,16)
InChIKeyAPHSXWSUDCTIAB-UHFFFAOYSA-N
MW240.24 g/mol
LogP0.28
Rot. Bonds2

About 5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione

5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione (PubChem CID 138811069) has the molecular formula C8H8N4O3S and a molecular weight of 240.24 g/mol. Its IUPAC name is 5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione
PubChem CID138811069
Molecular FormulaC8H8N4O3S
Molecular Weight240.24 g/mol
Exact Mass240.03
IUPAC Name5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione
SMILESO=[N+]([O-])c1cccc(C2NNC(=S)N2)c1O
InChIInChI=1S/C8H8N4O3S/c13-6-4(7-9-8(16)11-10-7)2-1-3-5(6)12(14)15/h1-3,7,10,13H,(H2,9,11,16)
InChIKeyAPHSXWSUDCTIAB-UHFFFAOYSA-N
XLogP0.28
TPSA99.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-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

Related Compounds

5-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 78348781
2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol
CID 159298843
2,6-diaminophenol;2,6-dinitrophenol
CID 161330338
4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 5222990
5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3475304
(2-hydroxy-3-nitrophenyl)boronic acid
CID 91825807
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol
CID 173446234
2-(3-aminophenyl)-6-nitrophenol;hydrobromide
CID 69006679
(2-hydroxy-6-nitrophenyl)mercury;hydrate
CID 21455177
2-(2-hydroxy-3-nitrophenyl)benzoic acid
CID 150610038
(2S,3R)-3-(2-nitrophenyl)oxirane-2-carboxamide
CID 125497488

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione (CID 138811069) is 5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione is O=[N+]([O-])c1cccc(C2NNC(=S)N2)c1O.
What is the InChIKey of 5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione?
The InChIKey is APHSXWSUDCTIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3S/c13-6-4(7-9-8(16)11-10-7)2-1-3-5(6)12(14)15/h1-3,7,10,13H,(H2,9,11,16).
What are the key properties of 5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione?
5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione has a molecular weight of 240.24 g/mol, XLogP of 0.28, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 138811069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).