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

C18H17BrN4O3S — CID 135630438

IUPAC4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)c(O)c(OC)c2)c1
InChIInChI=1S/C18H17BrN4O3S/c1-3-26-13-6-4-5-12(9-13)17-21-22-18(27)23(17)20-10-11-7-14(19)16(24)15(8-11)25-2/h4-10,24H,3H2,1-2H3,(H,22,27)/b20-10+
InChIKeyXBJQSLMAUAUCGA-KEBDBYFISA-N
MW449.33 g/mol
LogP4.37
Rot. Bonds6

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

4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135630438) has the molecular formula C18H17BrN4O3S and a molecular weight of 449.33 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135630438
Molecular FormulaC18H17BrN4O3S
Molecular Weight449.33 g/mol
Exact Mass448.02
IUPAC Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)c(O)c(OC)c2)c1
InChIInChI=1S/C18H17BrN4O3S/c1-3-26-13-6-4-5-12(9-13)17-21-22-18(27)23(17)20-10-11-7-14(19)16(24)15(8-11)25-2/h4-10,24H,3H2,1-2H3,(H,22,27)/b20-10+
InChIKeyXBJQSLMAUAUCGA-KEBDBYFISA-N
XLogP4.37
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-{[4-(allyloxy)-3-bromo-5-ethoxybenzyl]amino}-5-methyl-4H-1,2,4-triazol-3-ylhydrosulfide
CID 3439457
4-{[(E)-3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino]-methyl}-2-methoxy-phenol
CID 135470813
(E)-2-bromo-4-(((3-ethyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-6-methoxyphenol
CID 135623349
4-({3-bromo-4-[(4-fluorobenzyl)oxy]-5-methoxybenzyl}amino)-5-methyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 1017084
4-{[4-(allyloxy)-3-bromo-5-methoxybenzyl]amino}-4H-1,2,4-triazol-3-ylhydrosulfide
CID 2213898
4-{[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]amino}-5-cyclohexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135656310
4-{[4-(allyloxy)-3-bromo-5-methoxybenzyl]amino}-5-methyl-4H-1,2,4-triazol-3-ylhydrosulfide
CID 2215689
4-({3-bromo-4-[(2-fluorobenzyl)oxy]-5-methoxybenzyl}amino)-4H-1,2,4-triazole-3-thiol
CID 2215147
(4Z)-2-bromo-6-methoxy-4-[[[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135495592
3,6-Dibromo-4-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-benzene-1,2-diol
CID 135470939
4-((4-Ethoxy-3-methoxybenzylidene)amino)-5-(3-ME-PH)-4H-1,2,4-triazole-3-thiol
CID 6861340
4-((4-Ethoxy-3-meo-benzylidene)amino)-5-(3-ethoxy-PH)-4H-1,2,4-triazole-3-thiol
CID 6879249

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135630438) is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)c(O)c(OC)c2)c1.
What is the InChIKey of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XBJQSLMAUAUCGA-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17BrN4O3S/c1-3-26-13-6-4-5-12(9-13)17-21-22-18(27)23(17)20-10-11-7-14(19)16(24)15(8-11)25-2/h4-10,24H,3H2,1-2H3,(H,22,27)/b20-10+.
What are the key properties of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 449.33 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).