4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione

C15H9ClFN5O3S — CID 135557584

IUPAC4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/n2c(-c3cccc(F)c3)n[nH]c2=S)c1O
InChIInChI=1S/C15H9ClFN5O3S/c16-10-4-9(13(23)12(6-10)22(24)25)7-18-21-14(19-20-15(21)26)8-2-1-3-11(17)5-8/h1-7,23H,(H,20,26)/b18-7+
InChIKeyOAGPMGWJOJPISS-CNHKJKLMSA-N
MW393.79 g/mol
LogP3.90
Rot. Bonds4

About 4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135557584) has the molecular formula C15H9ClFN5O3S and a molecular weight of 393.79 g/mol. Its IUPAC name is 4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135557584
Molecular FormulaC15H9ClFN5O3S
Molecular Weight393.79 g/mol
Exact Mass393.01
IUPAC Name4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N/n2c(-c3cccc(F)c3)n[nH]c2=S)c1O
InChIInChI=1S/C15H9ClFN5O3S/c16-10-4-9(13(23)12(6-10)22(24)25)7-18-21-14(19-20-15(21)26)8-2-1-3-11(17)5-8/h1-7,23H,(H,20,26)/b18-7+
InChIKeyOAGPMGWJOJPISS-CNHKJKLMSA-N
XLogP3.90
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-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

4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 135575999
3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135470794
3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859342
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6885859
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136873954
4-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 9239317
3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136899008
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
3-(3-fluorophenyl)-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238505
4-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114358
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878714

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 135557584) is 4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cc(Cl)cc(/C=N/n2c(-c3cccc(F)c3)n[nH]c2=S)c1O.
What is the InChIKey of 4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OAGPMGWJOJPISS-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H9ClFN5O3S/c16-10-4-9(13(23)12(6-10)22(24)25)7-18-21-14(19-20-15(21)26)8-2-1-3-11(17)5-8/h1-7,23H,(H,20,26)/b18-7+.
What are the key properties of 4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 393.79 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135557584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).