4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

C11H9BrN4O2S — CID 135653845

IUPAC4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C/c2ccc(O)c(Br)c2)c1=O
InChIInChI=1S/C11H9BrN4O2S/c1-6-10(18)16(11(19)15-14-6)13-5-7-2-3-9(17)8(12)4-7/h2-5,17H,1H3,(H,15,19)/b13-5+
InChIKeyWTKDCIMVJWFIMT-WLRTZDKTSA-N
MW341.19 g/mol
LogP1.96
Rot. Bonds2

About 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 135653845) has the molecular formula C11H9BrN4O2S and a molecular weight of 341.19 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID135653845
Molecular FormulaC11H9BrN4O2S
Molecular Weight341.19 g/mol
Exact Mass339.96
IUPAC Name4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCc1n[nH]c(=S)n(/N=C/c2ccc(O)c(Br)c2)c1=O
InChIInChI=1S/C11H9BrN4O2S/c1-6-10(18)16(11(19)15-14-6)13-5-7-2-3-9(17)8(12)4-7/h2-5,17H,1H3,(H,15,19)/b13-5+
InChIKeyWTKDCIMVJWFIMT-WLRTZDKTSA-N
XLogP1.96
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135412149
4-[(3-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 719026
4-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 9359190
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135536560
4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5395869
4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507749
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-butyl-1H-1,2,4-triazole-5-thione
CID 136873888
6-methyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6153699
4-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507730
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786789
6-methyl-4-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340846
2-[2-bromo-6-ethoxy-4-[(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenoxy]-N,N-dimethylacetamide
CID 4587259

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 135653845) is 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cc1n[nH]c(=S)n(/N=C/c2ccc(O)c(Br)c2)c1=O.
What is the InChIKey of 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is WTKDCIMVJWFIMT-WLRTZDKTSA-N. The full InChI is InChI=1S/C11H9BrN4O2S/c1-6-10(18)16(11(19)15-14-6)13-5-7-2-3-9(17)8(12)4-7/h2-5,17H,1H3,(H,15,19)/b13-5+.
What are the key properties of 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 341.19 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 135653845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).