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

C15H11N5O3S — CID 136873954

IUPAC4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)ccc1O
InChIInChI=1S/C15H11N5O3S/c21-13-7-6-10(8-12(13)20(22)23)9-16-19-14(17-18-15(19)24)11-4-2-1-3-5-11/h1-9,21H,(H,18,24)/b16-9-
InChIKeyUNLFZYGSVXLUNY-SXGWCWSVSA-N
MW341.35 g/mol
LogP3.10
Rot. Bonds4

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

4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 136873954) has the molecular formula C15H11N5O3S and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID136873954
Molecular FormulaC15H11N5O3S
Molecular Weight341.35 g/mol
Exact Mass341.06
IUPAC Name4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)ccc1O
InChIInChI=1S/C15H11N5O3S/c21-13-7-6-10(8-12(13)20(22)23)9-16-19-14(17-18-15(19)24)11-4-2-1-3-5-11/h1-9,21H,(H,18,24)/b16-9-
InChIKeyUNLFZYGSVXLUNY-SXGWCWSVSA-N
XLogP3.10
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135749537
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135412149
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135536560
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135816266
3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733376
4-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135470794
4-[(3,4-dihydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 885335
3-[4-(benzenesulfonyl)phenyl]-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 42644454
3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135811463
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135811462
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776634
4-[(Z)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520312

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 136873954) is 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cc(/C=N\n2c(-c3ccccc3)n[nH]c2=S)ccc1O.
What is the InChIKey of 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UNLFZYGSVXLUNY-SXGWCWSVSA-N. The full InChI is InChI=1S/C15H11N5O3S/c21-13-7-6-10(8-12(13)20(22)23)9-16-19-14(17-18-15(19)24)11-4-2-1-3-5-11/h1-9,21H,(H,18,24)/b16-9-.
What are the key properties of 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 341.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136873954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).