4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol

C18H15BrN6O2 — CID 135619843

IUPAC4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESCOc1cc(Br)cc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)c1O
InChIInChI=1S/C18H15BrN6O2/c1-9-3-4-13-12(5-9)15-17(21-13)22-18(25-23-15)24-20-8-10-6-11(19)7-14(27-2)16(10)26/h3-8,26H,1-2H3,(H2,21,22,24,25)/b20-8+
InChIKeyGVTYOCXAMGZWKG-DNTJNYDQSA-N
MW427.26 g/mol
LogP3.74
Rot. Bonds4

About 4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol

4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (PubChem CID 135619843) has the molecular formula C18H15BrN6O2 and a molecular weight of 427.26 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
PubChem CID135619843
Molecular FormulaC18H15BrN6O2
Molecular Weight427.26 g/mol
Exact Mass426.04
IUPAC Name4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESCOc1cc(Br)cc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)c1O
InChIInChI=1S/C18H15BrN6O2/c1-9-3-4-13-12(5-9)15-17(21-13)22-18(25-23-15)24-20-8-10-6-11(19)7-14(27-2)16(10)26/h3-8,26H,1-2H3,(H2,21,22,24,25)/b20-8+
InChIKeyGVTYOCXAMGZWKG-DNTJNYDQSA-N
XLogP3.74
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 53.74
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-methoxy-4-[[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135478562
2,6-dibromo-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135504322
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265613
2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol
CID 135904998
2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135816533
[2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate
CID 53265708
4-bromo-2-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenol
CID 4244298
2-ethoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135470801
N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265203
N-[(E)-1H-indol-3-ylmethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 135458959
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265305
N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265532

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (CID 135619843) is 4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol is COc1cc(Br)cc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)c1O.
What is the InChIKey of 4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The InChIKey is GVTYOCXAMGZWKG-DNTJNYDQSA-N. The full InChI is InChI=1S/C18H15BrN6O2/c1-9-3-4-13-12(5-9)15-17(21-13)22-18(25-23-15)24-20-8-10-6-11(19)7-14(27-2)16(10)26/h3-8,26H,1-2H3,(H2,21,22,24,25)/b20-8+.
What are the key properties of 4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol has a molecular weight of 427.26 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135619843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).