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

C17H14Br2N4O3S — CID 135841855

IUPAC4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)cc(Br)c2O)cc1OC
InChIInChI=1S/C17H14Br2N4O3S/c1-25-13-4-3-9(6-14(13)26-2)16-21-22-17(27)23(16)20-8-10-5-11(18)7-12(19)15(10)24/h3-8,24H,1-2H3,(H,22,27)/b20-8+
InChIKeyLYMDEUDWQLCZFH-DNTJNYDQSA-N
MW514.20 g/mol
LogP4.74
Rot. Bonds5

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

4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135841855) has the molecular formula C17H14Br2N4O3S and a molecular weight of 514.20 g/mol. Its IUPAC name is 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135841855
Molecular FormulaC17H14Br2N4O3S
Molecular Weight514.20 g/mol
Exact Mass511.92
IUPAC Name4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)cc(Br)c2O)cc1OC
InChIInChI=1S/C17H14Br2N4O3S/c1-25-13-4-3-9(6-14(13)26-2)16-21-22-17(27)23(16)20-8-10-5-11(18)7-12(19)15(10)24/h3-8,24H,1-2H3,(H,22,27)/b20-8+
InChIKeyLYMDEUDWQLCZFH-DNTJNYDQSA-N
XLogP4.74
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.20
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1320725
4-[(E)-(2-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6864732
4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 136739210
3-(3,4-dimethoxyphenyl)-4-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729334
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6866625
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136757735
3-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135673647
3-(3,4-dimethoxyphenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860233
4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6878088
4-[(E)-(3-bromo-2,5-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 167924490
3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 936384
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 135667210

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135841855) is 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)cc(Br)c2O)cc1OC.
What is the InChIKey of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LYMDEUDWQLCZFH-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H14Br2N4O3S/c1-25-13-4-3-9(6-14(13)26-2)16-21-22-17(27)23(16)20-8-10-5-11(18)7-12(19)15(10)24/h3-8,24H,1-2H3,(H,22,27)/b20-8+.
What are the key properties of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 514.20 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135841855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).