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

C15H9ClFN5O3S — CID 135811444

IUPAC4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N\n2c(-c3ccccc3F)n[nH]c2=S)c1O
InChIInChI=1S/C15H9ClFN5O3S/c16-9-5-8(13(23)12(6-9)22(24)25)7-18-21-14(19-20-15(21)26)10-3-1-2-4-11(10)17/h1-7,23H,(H,20,26)/b18-7-
InChIKeyJRAMOPPHSZDWMG-WSVATBPTSA-N
MW393.79 g/mol
LogP3.90
Rot. Bonds4

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

4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135811444) has the molecular formula C15H9ClFN5O3S and a molecular weight of 393.79 g/mol. Its IUPAC name is 4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135811444
Molecular FormulaC15H9ClFN5O3S
Molecular Weight393.79 g/mol
Exact Mass393.01
IUPAC Name4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(Cl)cc(/C=N\n2c(-c3ccccc3F)n[nH]c2=S)c1O
InChIInChI=1S/C15H9ClFN5O3S/c16-9-5-8(13(23)12(6-9)22(24)25)7-18-21-14(19-20-15(21)26)10-3-1-2-4-11(10)17/h1-7,23H,(H,20,26)/b18-7-
InChIKeyJRAMOPPHSZDWMG-WSVATBPTSA-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'}

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Related Compounds

4-chloro-2-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 135606995
Phenol, 2-nitro-6-(3-mercapto-5-phenyl-1,2,4-triazol-4-yl)iminomethyl-
CID 135495701
1-[(5-Chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 3494191
4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 3945885
4-Chloro-2-nitro-6-[[[2-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 4107927
4-Chloro-2-nitro-6-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 4416012
4-Chloro-2-[[(4-fluorophenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 4615262
4-Chloro-2-[[(2,4-difluorophenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 5091203
4-chloro-2-nitro-6-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenolate
CID 5638133
4-chloro-2-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 7419916
4-chloro-2-[(Z)-[(2-fluorophenyl)carbamothioylhydrazinylidene]methyl]-6-nitrophenolate
CID 8154495
4-chloro-2-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-6-nitrophenolate
CID 8156915

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 135811444) is 4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cc(Cl)cc(/C=N\n2c(-c3ccccc3F)n[nH]c2=S)c1O.
What is the InChIKey of 4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JRAMOPPHSZDWMG-WSVATBPTSA-N. The full InChI is InChI=1S/C15H9ClFN5O3S/c16-9-5-8(13(23)12(6-9)22(24)25)7-18-21-14(19-20-15(21)26)10-3-1-2-4-11(10)17/h1-7,23H,(H,20,26)/b18-7-.
What are the key properties of 4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-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-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135811444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).