4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

C17H15BrN4O2S — CID 135630230

IUPAC4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc(Br)c1O
InChIInChI=1S/C17H15BrN4O2S/c1-10-4-3-5-12(6-10)16-20-21-17(25)22(16)19-9-11-7-13(18)15(23)14(8-11)24-2/h3-9,23H,1-2H3,(H,21,25)/b19-9+
InChIKeyDYERTNZATLEXPF-DJKKODMXSA-N
MW419.30 g/mol
LogP4.28
Rot. Bonds4

About 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135630230) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135630230
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.30 g/mol
Exact Mass418.01
IUPAC Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc(Br)c1O
InChIInChI=1S/C17H15BrN4O2S/c1-10-4-3-5-12(6-10)16-20-21-17(25)22(16)19-9-11-7-13(18)15(23)14(8-11)24-2/h3-9,23H,1-2H3,(H,21,25)/b19-9+
InChIKeyDYERTNZATLEXPF-DJKKODMXSA-N
XLogP4.28
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2-methoxy-phenol
CID 135470813
(E)-2-bromo-4-(((3-ethyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-6-methoxyphenol
CID 135623349
4-{[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]amino}-5-cyclohexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135656310
(4Z)-2-bromo-6-methoxy-4-[[[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135495592
3,6-Dibromo-4-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-benzene-1,2-diol
CID 135470939
4-((3-BR-4-Methoxybenzylidene)amino)-5-(3-ME-phenyl)-4H-1,2,4-triazole-3-thiol
CID 6878404
4-(((E)-(3,4-Dimethoxyphenyl)methylidene)amino)-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6879336
4-((3-BR-4-Methoxybenzylidene)amino)-5-(3-ethoxy-PH)-4H-1,2,4-triazole-3-thiol
CID 6879542
4-((3-Bromobenzylidene)amino)-5-(3-meo-PH)-4H-1,2,4-triazol-3-YL hydrosulfide
CID 6880154
2-(((3-Mercapto-5-(3-meo-phenyl)-4H-1,2,4-triazol-4-YL)imino)ME)-6-methoxyphenol
CID 135630218
2-Ethoxy-4-(((3-mercapto-5-(3-ME-phenyl)-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135630224
2-BR-4-(((3-(3-Ethoxy-PH)5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-6-meo-phenol
CID 135630438

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 135630230) is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc(Br)c1O.
What is the InChIKey of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DYERTNZATLEXPF-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c1-10-4-3-5-12(6-10)16-20-21-17(25)22(16)19-9-11-7-13(18)15(23)14(8-11)24-2/h3-9,23H,1-2H3,(H,21,25)/b19-9+.
What are the key properties of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 419.30 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).