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'}

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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).