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

C23H17ClN6O — CID 135494116

IUPAC2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol
SMILESOc1c(Cl)cccc1C=NNc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C23H17ClN6O/c24-18-11-6-9-16(21(18)31)13-25-28-23-26-22-20(27-29-23)17-10-4-5-12-19(17)30(22)14-15-7-2-1-3-8-15/h1-13,31H,14H2,(H,26,28,29)
InChIKeyMEXSSPNEFHXYTE-UHFFFAOYSA-N
MW428.88 g/mol
LogP4.83
Rot. Bonds5

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

2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol (PubChem CID 135494116) has the molecular formula C23H17ClN6O and a molecular weight of 428.88 g/mol. Its IUPAC name is 2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol.

Molecular Properties

Compound Name2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol
PubChem CID135494116
Molecular FormulaC23H17ClN6O
Molecular Weight428.88 g/mol
Exact Mass428.12
IUPAC Name2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol
SMILESOc1c(Cl)cccc1C=NNc1nnc2c3ccccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C23H17ClN6O/c24-18-11-6-9-16(21(18)31)13-25-28-23-26-22-20(27-29-23)17-10-4-5-12-19(17)30(22)14-15-7-2-1-3-8-15/h1-13,31H,14H2,(H,26,28,29)
InChIKeyMEXSSPNEFHXYTE-UHFFFAOYSA-N
XLogP4.83
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.83
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-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135514325
N-[(E)-(2-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265145
5-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6808398
5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6832373
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
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265462
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109
2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726324
N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265186
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265463

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol?
The IUPAC name of 2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol (CID 135494116) is 2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol.
What is the SMILES notation for 2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol?
The canonical SMILES for 2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol is Oc1c(Cl)cccc1C=NNc1nnc2c3ccccc3n(Cc3ccccc3)c2n1.
What is the InChIKey of 2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol?
The InChIKey is MEXSSPNEFHXYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O/c24-18-11-6-9-16(21(18)31)13-25-28-23-26-22-20(27-29-23)17-10-4-5-12-19(17)30(22)14-15-7-2-1-3-8-15/h1-13,31H,14H2,(H,26,28,29).
What are the key properties of 2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol?
2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol has a molecular weight of 428.88 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol is sourced from PubChem (CID 135494116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).