2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol

C17H13BrN6O2 — CID 135904998

IUPAC2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol
SMILESCOc1cc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)cc(Br)c1O
InChIInChI=1S/C17H13BrN6O2/c1-26-13-7-9(6-11(18)15(13)25)8-19-23-17-21-16-14(22-24-17)10-4-2-3-5-12(10)20-16/h2-8,25H,1H3,(H2,20,21,23,24)/b19-8-
InChIKeyYZHPJGQCBADWHK-UWVJOHFNSA-N
MW413.24 g/mol
LogP3.43
Rot. Bonds4

About 2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol

2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol (PubChem CID 135904998) has the molecular formula C17H13BrN6O2 and a molecular weight of 413.24 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol
PubChem CID135904998
Molecular FormulaC17H13BrN6O2
Molecular Weight413.24 g/mol
Exact Mass412.03
IUPAC Name2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol
SMILESCOc1cc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)cc(Br)c1O
InChIInChI=1S/C17H13BrN6O2/c1-26-13-7-9(6-11(18)15(13)25)8-19-23-17-21-16-14(22-24-17)10-4-2-3-5-12(10)20-16/h2-8,25H,1H3,(H2,20,21,23,24)/b19-8-
InChIKeyYZHPJGQCBADWHK-UWVJOHFNSA-N
XLogP3.43
TPSA108.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 53.43
H-Bond Donors ≤ 53
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': '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-bromo-6-methoxy-4-[(Z)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135446616
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265253
2,6-dibromo-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135504322
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412858
N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6791794
N-[(2,3,4-trimethoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6802187
4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135619843
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409984
N-[(Z)-(4-ethylphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410874
ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
CID 71834861
ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
CID 19578628

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol (CID 135904998) is 2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol is COc1cc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol?
The InChIKey is YZHPJGQCBADWHK-UWVJOHFNSA-N. The full InChI is InChI=1S/C17H13BrN6O2/c1-26-13-7-9(6-11(18)15(13)25)8-19-23-17-21-16-14(22-24-17)10-4-2-3-5-12(10)20-16/h2-8,25H,1H3,(H2,20,21,23,24)/b19-8-.
What are the key properties of 2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol?
2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol has a molecular weight of 413.24 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 135904998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).