3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C15H9Br3N4OS — CID 3099250

IUPAC3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(Br)c(C=Nn2c(-c3ccccc3)n[nH]c2=S)c1Br
InChIInChI=1S/C15H9Br3N4OS/c16-10-6-11(17)13(23)12(18)9(10)7-19-22-14(20-21-15(22)24)8-4-2-1-3-5-8/h1-7,23H,(H,21,24)
InChIKeyZEZCBQRHYPXYGH-UHFFFAOYSA-N
MW533.04 g/mol
LogP5.48
Rot. Bonds3

About 3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 3099250) has the molecular formula C15H9Br3N4OS and a molecular weight of 533.04 g/mol. Its IUPAC name is 3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID3099250
Molecular FormulaC15H9Br3N4OS
Molecular Weight533.04 g/mol
Exact Mass529.80
IUPAC Name3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(Br)c(C=Nn2c(-c3ccccc3)n[nH]c2=S)c1Br
InChIInChI=1S/C15H9Br3N4OS/c16-10-6-11(17)13(23)12(18)9(10)7-19-22-14(20-21-15(22)24)8-4-2-1-3-5-8/h1-7,23H,(H,21,24)
InChIKeyZEZCBQRHYPXYGH-UHFFFAOYSA-N
XLogP5.48
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.04
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 3099250) is 3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1c(Br)cc(Br)c(C=Nn2c(-c3ccccc3)n[nH]c2=S)c1Br.
What is the InChIKey of 3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZEZCBQRHYPXYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br3N4OS/c16-10-6-11(17)13(23)12(18)9(10)7-19-22-14(20-21-15(22)24)8-4-2-1-3-5-8/h1-7,23H,(H,21,24).
What are the key properties of 3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 533.04 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3099250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).