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

C18H15BrN6O — CID 135726324

IUPAC2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESCCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccccc3O)nc21
InChIInChI=1S/C18H15BrN6O/c1-2-25-14-8-7-12(19)9-13(14)16-17(25)21-18(24-22-16)23-20-10-11-5-3-4-6-15(11)26/h3-10,26H,2H2,1H3,(H,21,23,24)/b20-10+
InChIKeyFJJNLCKMGOLGNS-KEBDBYFISA-N
MW411.26 g/mol
LogP3.91
Rot. Bonds4

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

2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (PubChem CID 135726324) has the molecular formula C18H15BrN6O and a molecular weight of 411.26 g/mol. Its IUPAC name is 2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
PubChem CID135726324
Molecular FormulaC18H15BrN6O
Molecular Weight411.26 g/mol
Exact Mass410.05
IUPAC Name2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESCCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccccc3O)nc21
InChIInChI=1S/C18H15BrN6O/c1-2-25-14-8-7-12(19)9-13(14)16-17(25)21-18(24-22-16)23-20-10-11-5-3-4-6-15(11)26/h3-10,26H,2H2,1H3,(H,21,23,24)/b20-10+
InChIKeyFJJNLCKMGOLGNS-KEBDBYFISA-N
XLogP3.91
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 53.91
H-Bond Donors ≤ 52
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-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726325
8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163869
2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135514325
4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135648188
N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163831
8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163868
8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265137
4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135580336
5-ethyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265660
5-ethyl-N-[(Z)-pyridin-4-ylmethylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412213
N-[(E)-(2-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265145
2-[(Z)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol
CID 135801737

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (CID 135726324) is 2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol is CCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccccc3O)nc21.
What is the InChIKey of 2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The InChIKey is FJJNLCKMGOLGNS-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15BrN6O/c1-2-25-14-8-7-12(19)9-13(14)16-17(25)21-18(24-22-16)23-20-10-11-5-3-4-6-15(11)26/h3-10,26H,2H2,1H3,(H,21,23,24)/b20-10+.
What are the key properties of 2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol has a molecular weight of 411.26 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135726324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).