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

C15H10BrClN4OS — CID 135630471

IUPAC4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(Br)cc1/C=N/n1c(-c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C15H10BrClN4OS/c16-10-5-6-13(22)9(7-10)8-18-21-14(19-20-15(21)23)11-3-1-2-4-12(11)17/h1-8,22H,(H,20,23)/b18-8+
InChIKeyAQOBGYNEPMMOPE-QGMBQPNBSA-N
MW409.70 g/mol
LogP4.61
Rot. Bonds3

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

4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135630471) has the molecular formula C15H10BrClN4OS and a molecular weight of 409.70 g/mol. Its IUPAC name is 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135630471
Molecular FormulaC15H10BrClN4OS
Molecular Weight409.70 g/mol
Exact Mass407.94
IUPAC Name4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(Br)cc1/C=N/n1c(-c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C15H10BrClN4OS/c16-10-5-6-13(22)9(7-10)8-18-21-14(19-20-15(21)23)11-3-1-2-4-12(11)17/h1-8,22H,(H,20,23)/b18-8+
InChIKeyAQOBGYNEPMMOPE-QGMBQPNBSA-N
XLogP4.61
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.70
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorophenyl)methyl]-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1,2,4-triazole-3-thione
CID 135401243
2-Bromo-4-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536560
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-Bromo-2-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536566
4-benzyl-5-(5-bromo-2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1324347
2,4-Dibromo-6-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536565
3-(((3-(3-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 6859380
3-(((3-(2-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 6869697
4-((3-BR-4-Methoxybenzylidene)amino)-5-(2-CL-phenyl)-4H-1,2,4-triazole-3-thiol
CID 6878334
4-((5-BR-2-Methoxybenzylidene)amino)-5-(2-CL-phenyl)-4H-1,2,4-triazole-3-thiol
CID 6878788
4-((5-BR-2-Methoxybenzylidene)amino)-5-(3-CL-phenyl)-4H-1,2,4-triazole-3-thiol
CID 6880009

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 135630471) is 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(Br)cc1/C=N/n1c(-c2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AQOBGYNEPMMOPE-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H10BrClN4OS/c16-10-5-6-13(22)9(7-10)8-18-21-14(19-20-15(21)23)11-3-1-2-4-12(11)17/h1-8,22H,(H,20,23)/b18-8+.
What are the key properties of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 409.70 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).