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

C17H13BrN6O — CID 135580336

IUPAC4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccc(O)cc3)nc21
InChIInChI=1S/C17H13BrN6O/c1-24-14-7-4-11(18)8-13(14)15-16(24)20-17(23-21-15)22-19-9-10-2-5-12(25)6-3-10/h2-9,25H,1H3,(H,20,22,23)/b19-9+
InChIKeyUAXSLOYVUIRGLD-DJKKODMXSA-N
MW397.24 g/mol
LogP3.43
Rot. Bonds3

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

4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (PubChem CID 135580336) has the molecular formula C17H13BrN6O and a molecular weight of 397.24 g/mol. Its IUPAC name is 4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
PubChem CID135580336
Molecular FormulaC17H13BrN6O
Molecular Weight397.24 g/mol
Exact Mass396.03
IUPAC Name4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccc(O)cc3)nc21
InChIInChI=1S/C17H13BrN6O/c1-24-14-7-4-11(18)8-13(14)15-16(24)20-17(23-21-15)22-19-9-10-2-5-12(25)6-3-10/h2-9,25H,1H3,(H,20,22,23)/b19-9+
InChIKeyUAXSLOYVUIRGLD-DJKKODMXSA-N
XLogP3.43
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.43
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163831
4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135648188
2-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726325
8-bromo-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265311
8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163868
8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163869
8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265137
8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265785
5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 45037539
8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265791
2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726324
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265171

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (CID 135580336) is 4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol is Cn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccc(O)cc3)nc21.
What is the InChIKey of 4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The InChIKey is UAXSLOYVUIRGLD-DJKKODMXSA-N. The full InChI is InChI=1S/C17H13BrN6O/c1-24-14-7-4-11(18)8-13(14)15-16(24)20-17(23-21-15)22-19-9-10-2-5-12(25)6-3-10/h2-9,25H,1H3,(H,20,22,23)/b19-9+.
What are the key properties of 4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol has a molecular weight of 397.24 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135580336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).