[4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

C23H15BrN6O2 — CID 6410889

IUPAC[4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN6O2/c24-16-9-7-15(8-10-16)22(31)32-17-11-5-14(6-12-17)13-25-29-23-27-21-20(28-30-23)18-3-1-2-4-19(18)26-21/h1-13H,(H2,26,27,29,30)/b25-13-
InChIKeyCEJYQLXGCXZUKP-MXAYSNPKSA-N
MW487.32 g/mol
LogP4.93
Rot. Bonds5

About [4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

[4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (PubChem CID 6410889) has the molecular formula C23H15BrN6O2 and a molecular weight of 487.32 g/mol. Its IUPAC name is [4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
PubChem CID6410889
Molecular FormulaC23H15BrN6O2
Molecular Weight487.32 g/mol
Exact Mass486.04
IUPAC Name[4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN6O2/c24-16-9-7-15(8-10-16)22(31)32-17-11-5-14(6-12-17)13-25-29-23-27-21-20(28-30-23)18-3-1-2-4-19(18)26-21/h1-13H,(H2,26,27,29,30)/b25-13-
InChIKeyCEJYQLXGCXZUKP-MXAYSNPKSA-N
XLogP4.93
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate
CID 7290221
N-[(Z)-(4-ethylphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410874
N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6791794
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409984
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412858
2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol
CID 135904998
N-[(Z)-[(2Z)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)ethylidene]amino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6415570
ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
CID 71834861
ethyl 4-[[2-[2-bromo-6-ethoxy-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenoxy]acetyl]amino]benzoate
CID 19578628
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 146109586
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265253
N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6799718

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (CID 6410889) is [4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is O=C(Oc1ccc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)cc1)c1ccc(Br)cc1.
What is the InChIKey of [4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The InChIKey is CEJYQLXGCXZUKP-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H15BrN6O2/c24-16-9-7-15(8-10-16)22(31)32-17-11-5-14(6-12-17)13-25-29-23-27-21-20(28-30-23)18-3-1-2-4-19(18)26-21/h1-13H,(H2,26,27,29,30)/b25-13-.
What are the key properties of [4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
[4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate has a molecular weight of 487.32 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 6410889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).