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

C15H9Br2ClN4OS — CID 135613225

IUPAC3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(Br)cc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C15H9Br2ClN4OS/c16-10-4-9(13(23)12(17)6-10)7-19-22-14(20-21-15(22)24)8-2-1-3-11(18)5-8/h1-7,23H,(H,21,24)/b19-7+
InChIKeyJBZHOTFQJLPXSM-FBCYGCLPSA-N
MW488.59 g/mol
LogP5.37
Rot. Bonds3

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

3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135613225) has the molecular formula C15H9Br2ClN4OS and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135613225
Molecular FormulaC15H9Br2ClN4OS
Molecular Weight488.59 g/mol
Exact Mass485.86
IUPAC Name3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1c(Br)cc(Br)cc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C15H9Br2ClN4OS/c16-10-4-9(13(23)12(17)6-10)7-19-22-14(20-21-15(22)24)8-2-1-3-11(18)5-8/h1-7,23H,(H,21,24)/b19-7+
InChIKeyJBZHOTFQJLPXSM-FBCYGCLPSA-N
XLogP5.37
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.37
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135613225) is 3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1c(Br)cc(Br)cc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S.
What is the InChIKey of 3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JBZHOTFQJLPXSM-FBCYGCLPSA-N. The full InChI is InChI=1S/C15H9Br2ClN4OS/c16-10-4-9(13(23)12(17)6-10)7-19-22-14(20-21-15(22)24)8-2-1-3-11(18)5-8/h1-7,23H,(H,21,24)/b19-7+.
What are the key properties of 3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 488.59 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135613225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).