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

C23H18N6O — CID 135514325

IUPAC2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESOc1ccccc1/C=N/Nc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C23H18N6O/c30-20-13-7-4-10-17(20)14-24-27-23-25-22-21(26-28-23)18-11-5-6-12-19(18)29(22)15-16-8-2-1-3-9-16/h1-14,30H,15H2,(H,25,27,28)/b24-14+
InChIKeyJMWJUEZRVSYARP-ZVHZXABRSA-N
MW394.44 g/mol
LogP4.18
Rot. Bonds5

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

2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (PubChem CID 135514325) has the molecular formula C23H18N6O and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
PubChem CID135514325
Molecular FormulaC23H18N6O
Molecular Weight394.44 g/mol
Exact Mass394.15
IUPAC Name2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
SMILESOc1ccccc1/C=N/Nc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C23H18N6O/c30-20-13-7-4-10-17(20)14-24-27-23-25-22-21(26-28-23)18-11-5-6-12-19(18)29(22)15-16-8-2-1-3-9-16/h1-14,30H,15H2,(H,25,27,28)/b24-14+
InChIKeyJMWJUEZRVSYARP-ZVHZXABRSA-N
XLogP4.18
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.18
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-[(Z)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol
CID 135801737
2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol
CID 135494116
5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6832373
5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6808398
2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726324
N-[(E)-(2-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265145
5-ethyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265660
2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 45037627
2-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726325
5-ethyl-N-[(Z)-pyridin-4-ylmethylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412213
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109
N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265186

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol (CID 135514325) is 2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol is Oc1ccccc1/C=N/Nc1nnc2c3ccccc3n(Cc3ccccc3)c2n1.
What is the InChIKey of 2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
The InChIKey is JMWJUEZRVSYARP-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H18N6O/c30-20-13-7-4-10-17(20)14-24-27-23-25-22-21(26-28-23)18-11-5-6-12-19(18)29(22)15-16-8-2-1-3-9-16/h1-14,30H,15H2,(H,25,27,28)/b24-14+.
What are the key properties of 2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol?
2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol has a molecular weight of 394.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135514325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).