3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol

C16H12N6O — CID 6868331

IUPAC3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol
SMILESOc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1
InChIInChI=1S/C16H12N6O/c23-12-5-3-4-11(8-12)9-17-19-15-13-6-1-2-7-14(13)16-20-18-10-22(16)21-15/h1-10,23H,(H,19,21)/b17-9+
InChIKeyWUVOBSZNHZDHIR-RQZCQDPDSA-N
MW304.31 g/mol
LogP2.43
Rot. Bonds3

About 3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol

3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol (PubChem CID 6868331) has the molecular formula C16H12N6O and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol
PubChem CID6868331
Molecular FormulaC16H12N6O
Molecular Weight304.31 g/mol
Exact Mass304.11
IUPAC Name3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol
SMILESOc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1
InChIInChI=1S/C16H12N6O/c23-12-5-3-4-11(8-12)9-17-19-15-13-6-1-2-7-14(13)16-20-18-10-22(16)21-15/h1-10,23H,(H,19,21)/b17-9+
InChIKeyWUVOBSZNHZDHIR-RQZCQDPDSA-N
XLogP2.43
TPSA87.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol?
The IUPAC name of 3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol (CID 6868331) is 3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol?
The canonical SMILES for 3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol is Oc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1.
What is the InChIKey of 3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol?
The InChIKey is WUVOBSZNHZDHIR-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H12N6O/c23-12-5-3-4-11(8-12)9-17-19-15-13-6-1-2-7-14(13)16-20-18-10-22(16)21-15/h1-10,23H,(H,19,21)/b17-9+.
What are the key properties of 3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol?
3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol has a molecular weight of 304.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 6868331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).