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

C17H13BrN6O2 — CID 135648188

IUPAC4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESCn1c2ccc(Br)cc2c2nnc(N/N=C\c3ccc(O)cc3O)nc21
InChIInChI=1S/C17H13BrN6O2/c1-24-13-5-3-10(18)6-12(13)15-16(24)20-17(23-21-15)22-19-8-9-2-4-11(25)7-14(9)26/h2-8,25-26H,1H3,(H,20,22,23)/b19-8-
InChIKeyKOILQLDHJUVINQ-UWVJOHFNSA-N
MW413.24 g/mol
LogP3.14
Rot. Bonds3

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

4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135648188) has the molecular formula C17H13BrN6O2 and a molecular weight of 413.24 g/mol. Its IUPAC name is 4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135648188
Molecular FormulaC17H13BrN6O2
Molecular Weight413.24 g/mol
Exact Mass412.03
IUPAC Name4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
SMILESCn1c2ccc(Br)cc2c2nnc(N/N=C\c3ccc(O)cc3O)nc21
InChIInChI=1S/C17H13BrN6O2/c1-24-13-5-3-10(18)6-12(13)15-16(24)20-17(23-21-15)22-19-8-9-2-4-11(25)7-14(9)26/h2-8,25-26H,1H3,(H,20,22,23)/b19-8-
InChIKeyKOILQLDHJUVINQ-UWVJOHFNSA-N
XLogP3.14
TPSA108.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.24
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726325
4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135580336
N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163831
2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726324
8-bromo-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265311
8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265137
2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 45037627
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265564
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)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265785
8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163869
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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol (CID 135648188) is 4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol is Cn1c2ccc(Br)cc2c2nnc(N/N=C\c3ccc(O)cc3O)nc21.
What is the InChIKey of 4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is KOILQLDHJUVINQ-UWVJOHFNSA-N. The full InChI is InChI=1S/C17H13BrN6O2/c1-24-13-5-3-10(18)6-12(13)15-16(24)20-17(23-21-15)22-19-8-9-2-4-11(25)7-14(9)26/h2-8,25-26H,1H3,(H,20,22,23)/b19-8-.
What are the key properties of 4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol?
4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 413.24 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135648188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).