4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C12H11BrN4O3S — CID 135690930

IUPAC4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/n2c(=O)cn[nH]c2=S)cc(Br)c1O
InChIInChI=1S/C12H11BrN4O3S/c1-2-20-9-4-7(3-8(13)11(9)19)5-15-17-10(18)6-14-16-12(17)21/h3-6,19H,2H2,1H3,(H,16,21)/b15-5+
InChIKeyGXKUOQIBJUYHMU-PJQLUOCWSA-N
MW371.22 g/mol
LogP2.05
Rot. Bonds4

About 4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 135690930) has the molecular formula C12H11BrN4O3S and a molecular weight of 371.22 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID135690930
Molecular FormulaC12H11BrN4O3S
Molecular Weight371.22 g/mol
Exact Mass369.97
IUPAC Name4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCOc1cc(/C=N/n2c(=O)cn[nH]c2=S)cc(Br)c1O
InChIInChI=1S/C12H11BrN4O3S/c1-2-20-9-4-7(3-8(13)11(9)19)5-15-17-10(18)6-14-16-12(17)21/h3-6,19H,2H2,1H3,(H,16,21)/b15-5+
InChIKeyGXKUOQIBJUYHMU-PJQLUOCWSA-N
XLogP2.05
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.05
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-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135617953
4-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537895
3-[4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl]propanoic acid
CID 136786839
4-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 136873998
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507730
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508041
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519235
4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 136926248
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340428
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519351
3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137068648
4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110338692

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 135690930) is 4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is CCOc1cc(/C=N/n2c(=O)cn[nH]c2=S)cc(Br)c1O.
What is the InChIKey of 4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is GXKUOQIBJUYHMU-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H11BrN4O3S/c1-2-20-9-4-7(3-8(13)11(9)19)5-15-17-10(18)6-14-16-12(17)21/h3-6,19H,2H2,1H3,(H,16,21)/b15-5+.
What are the key properties of 4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 371.22 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 135690930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).