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

C17H11N6O2- — CID 7290221

IUPAC4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate
SMILESO=C([O-])c1ccc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C17H12N6O2/c24-16(25)11-7-5-10(6-8-11)9-18-22-17-20-15-14(21-23-17)12-3-1-2-4-13(12)19-15/h1-9H,(H,24,25)(H2,19,20,22,23)/p-1/b18-9-
InChIKeyCAPPGCUBNONDCY-NVMNQCDNSA-M
MW331.32 g/mol
LogP1.32
Rot. Bonds4

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

4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate (PubChem CID 7290221) has the molecular formula C17H11N6O2- and a molecular weight of 331.32 g/mol. Its IUPAC name is 4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate
PubChem CID7290221
Molecular FormulaC17H11N6O2-
Molecular Weight331.32 g/mol
Exact Mass331.09
IUPAC Name4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate
SMILESO=C([O-])c1ccc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C17H12N6O2/c24-16(25)11-7-5-10(6-8-11)9-18-22-17-20-15-14(21-23-17)12-3-1-2-4-13(12)19-15/h1-9H,(H,24,25)(H2,19,20,22,23)/p-1/b18-9-
InChIKeyCAPPGCUBNONDCY-NVMNQCDNSA-M
XLogP1.32
TPSA118.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.32
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'}

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Related Compounds

[4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6410889
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409984
N-[(Z)-(4-ethylphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410874
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412858
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
N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6799718
N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6791794
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 146109586
2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol
CID 135904998
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265253
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409997
5-methyl-2-phenyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]-1H-pyrazol-3-one
CID 135998652

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate?
The IUPAC name of 4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate (CID 7290221) is 4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate.
What is the SMILES notation for 4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate?
The canonical SMILES for 4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate is O=C([O-])c1ccc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)cc1.
What is the InChIKey of 4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate?
The InChIKey is CAPPGCUBNONDCY-NVMNQCDNSA-M. The full InChI is InChI=1S/C17H12N6O2/c24-16(25)11-7-5-10(6-8-11)9-18-22-17-20-15-14(21-23-17)12-3-1-2-4-13(12)19-15/h1-9H,(H,24,25)(H2,19,20,22,23)/p-1/b18-9-.
What are the key properties of 4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate?
4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate has a molecular weight of 331.32 g/mol, XLogP of 1.32, 4 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]benzoate is sourced from PubChem (CID 7290221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).