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

C12H11BrN4O3S — CID 135688583

IUPAC4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc(Br)c1O
InChIInChI=1S/C12H11BrN4O3S/c1-6-11(19)17(12(21)16-15-6)14-5-7-3-8(13)10(18)9(4-7)20-2/h3-5,18H,1-2H3,(H,16,21)/b14-5+
InChIKeyNPDCGZUXSNDHNC-LHHJGKSTSA-N
MW371.22 g/mol
LogP1.97
Rot. Bonds3

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

4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 135688583) has the molecular formula C12H11BrN4O3S and a molecular weight of 371.22 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID135688583
Molecular FormulaC12H11BrN4O3S
Molecular Weight371.22 g/mol
Exact Mass369.97
IUPAC Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc(Br)c1O
InChIInChI=1S/C12H11BrN4O3S/c1-6-11(19)17(12(21)16-15-6)14-5-7-3-8(13)10(18)9(4-7)20-2/h3-5,18H,1-2H3,(H,16,21)/b14-5+
InChIKeyNPDCGZUXSNDHNC-LHHJGKSTSA-N
XLogP1.97
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 51.97
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

(E)-2-bromo-4-(((3-ethyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)-6-methoxyphenol
CID 135623349
N'-(3-bromo-4-hydroxy-5-methoxybenzylidene)hexanohydrazide
CID 135401371
4-{[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]amino}-5-cyclohexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 135656310
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-cyanoacetohydrazide
CID 135460493
(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
[(E)-(2-bromo-3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 110341441
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851175
2-bromo-4-[[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methylidene]-6-methoxy-1-cyclohexa-2,5-dienone
CID 1293490
2-bromo-6-methoxy-4-[(E)-{[3-sulfanyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl]phenol
CID 135495548
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)acetohydrazide
CID 135412099
(E)-4-(2-Hydroxy-3-methoxybenzylideneamino)-6-methyl-3-sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 135433849

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 135688583) is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc(Br)c1O.
What is the InChIKey of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is NPDCGZUXSNDHNC-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H11BrN4O3S/c1-6-11(19)17(12(21)16-15-6)14-5-7-3-8(13)10(18)9(4-7)20-2/h3-5,18H,1-2H3,(H,16,21)/b14-5+.
What are the key properties of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 371.22 g/mol, XLogP of 1.97, 3 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]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 135688583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).