4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

C15H10Br2N4OS — CID 135444051

IUPAC4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Br
InChIInChI=1S/C15H10Br2N4OS/c16-11-6-9(7-12(17)13(11)22)8-18-21-14(19-20-15(21)23)10-4-2-1-3-5-10/h1-8,22H,(H,20,23)/b18-8+
InChIKeyDHUMZMCCYVOXHN-QGMBQPNBSA-N
MW454.15 g/mol
LogP4.72
Rot. Bonds3

About 4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135444051) has the molecular formula C15H10Br2N4OS and a molecular weight of 454.15 g/mol. Its IUPAC name is 4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135444051
Molecular FormulaC15H10Br2N4OS
Molecular Weight454.15 g/mol
Exact Mass451.89
IUPAC Name4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Br
InChIInChI=1S/C15H10Br2N4OS/c16-11-6-9(7-12(17)13(11)22)8-18-21-14(19-20-15(21)23)10-4-2-1-3-5-10/h1-8,22H,(H,20,23)/b18-8+
InChIKeyDHUMZMCCYVOXHN-QGMBQPNBSA-N
XLogP4.72
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.15
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-Bromo-4-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536560
2,4-Dibromo-6-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-benzene-1,3-diol
CID 135536561
4-Bromo-2-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135630339
3-(3-bromophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729480
4-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135501988
4-Bromo-2-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536566
2,4,6-Tribromo-3-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 9590902
2,4-Dibromo-6-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-3-methoxy-phenol
CID 135446594
2,4-Dibromo-6-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536565
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-(((3-Mercapto-5-(3-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135603313

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 135444051) is 4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is Oc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1Br.
What is the InChIKey of 4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DHUMZMCCYVOXHN-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H10Br2N4OS/c16-11-6-9(7-12(17)13(11)22)8-18-21-14(19-20-15(21)23)10-4-2-1-3-5-10/h1-8,22H,(H,20,23)/b18-8+.
What are the key properties of 4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 454.15 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135444051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).