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

C15H10Br2N4OS — CID 135536565

IUPAC4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(Br)cc1/C=N/n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H10Br2N4OS/c16-11-6-10(13(22)12(17)7-11)8-18-21-14(19-20-15(21)23)9-4-2-1-3-5-9/h1-8,22H,(H,20,23)/b18-8+
InChIKeyUUZDZFURHMZYQO-QGMBQPNBSA-N
MW454.15 g/mol
LogP4.72
Rot. Bonds3

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

4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 135536565) has the molecular formula C15H10Br2N4OS and a molecular weight of 454.15 g/mol. Its IUPAC name is 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID135536565
Molecular FormulaC15H10Br2N4OS
Molecular Weight454.15 g/mol
Exact Mass451.89
IUPAC Name4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(Br)cc1/C=N/n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H10Br2N4OS/c16-11-6-10(13(22)12(17)7-11)8-18-21-14(19-20-15(21)23)9-4-2-1-3-5-9/h1-8,22H,(H,20,23)/b18-8+
InChIKeyUUZDZFURHMZYQO-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_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 135536565) is 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is Oc1c(Br)cc(Br)cc1/C=N/n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UUZDZFURHMZYQO-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H10Br2N4OS/c16-11-6-10(13(22)12(17)7-11)8-18-21-14(19-20-15(21)23)9-4-2-1-3-5-9/h1-8,22H,(H,20,23)/b18-8+.
What are the key properties of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,5-dibromo-2-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-2-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135536565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).