4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C11H9BrN4O3S — CID 136926248

IUPAC4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cc(Br)cc(/C=N\n2c(=O)cn[nH]c2=S)c1O
InChIInChI=1S/C11H9BrN4O3S/c1-19-8-3-7(12)2-6(10(8)18)4-14-16-9(17)5-13-15-11(16)20/h2-5,18H,1H3,(H,15,20)/b14-4-
InChIKeyOMPBNMBGENFYQC-CPSFFCFKSA-N
MW357.19 g/mol
LogP1.66
Rot. Bonds3

About 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 136926248) has the molecular formula C11H9BrN4O3S and a molecular weight of 357.19 g/mol. Its IUPAC name is 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID136926248
Molecular FormulaC11H9BrN4O3S
Molecular Weight357.19 g/mol
Exact Mass355.96
IUPAC Name4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cc(Br)cc(/C=N\n2c(=O)cn[nH]c2=S)c1O
InChIInChI=1S/C11H9BrN4O3S/c1-19-8-3-7(12)2-6(10(8)18)4-14-16-9(17)5-13-15-11(16)20/h2-5,18H,1H3,(H,15,20)/b14-4-
InChIKeyOMPBNMBGENFYQC-CPSFFCFKSA-N
XLogP1.66
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 51.66
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-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508055
4-[(E)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341510
4-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135690930
4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-yl)-1H-1,2,4-triazole-5-thione
CID 136874005
4-bromo-2-methoxy-6-(1,2,4-triazol-4-yliminomethyl)phenol
CID 796355
4-[(E)-(4-bromophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337075
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135841855
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339404
4-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-chloro-1H-pyridazin-6-one
CID 136926282
4-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337285
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341532
4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537903

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 136926248) is 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1cc(Br)cc(/C=N\n2c(=O)cn[nH]c2=S)c1O.
What is the InChIKey of 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is OMPBNMBGENFYQC-CPSFFCFKSA-N. The full InChI is InChI=1S/C11H9BrN4O3S/c1-19-8-3-7(12)2-6(10(8)18)4-14-16-9(17)5-13-15-11(16)20/h2-5,18H,1H3,(H,15,20)/b14-4-.
What are the key properties of 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 357.19 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 136926248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).