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

C16H12Br2N4O2S — CID 135446594

IUPAC4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(O)c1Br
InChIInChI=1S/C16H12Br2N4O2S/c1-24-14-11(17)7-10(13(23)12(14)18)8-19-22-15(20-21-16(22)25)9-5-3-2-4-6-9/h2-8,23H,1H3,(H,21,25)/b19-8+
InChIKeyOUCONWFDDMSUDD-UFWORHAWSA-N
MW484.17 g/mol
LogP4.73
Rot. Bonds4

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

4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135446594) has the molecular formula C16H12Br2N4O2S and a molecular weight of 484.17 g/mol. Its IUPAC name is 4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135446594
Molecular FormulaC16H12Br2N4O2S
Molecular Weight484.17 g/mol
Exact Mass481.90
IUPAC Name4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(O)c1Br
InChIInChI=1S/C16H12Br2N4O2S/c1-24-14-11(17)7-10(13(23)12(14)18)8-19-22-15(20-21-16(22)25)9-5-3-2-4-6-9/h2-8,23H,1H3,(H,21,25)/b19-8+
InChIKeyOUCONWFDDMSUDD-UFWORHAWSA-N
XLogP4.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.17
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 135446594) is 4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is COc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(O)c1Br.
What is the InChIKey of 4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OUCONWFDDMSUDD-UFWORHAWSA-N. The full InChI is InChI=1S/C16H12Br2N4O2S/c1-24-14-11(17)7-10(13(23)12(14)18)8-19-22-15(20-21-16(22)25)9-5-3-2-4-6-9/h2-8,23H,1H3,(H,21,25)/b19-8+.
What are the key properties of 4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 484.17 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135446594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).