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

C18H16N6O2 — CID 135549809

IUPAC2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol
SMILESCCOc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)ccc1O
InChIInChI=1S/C18H16N6O2/c1-2-26-16-9-12(7-8-15(16)25)10-19-21-17-13-5-3-4-6-14(13)18-22-20-11-24(18)23-17/h3-11,25H,2H2,1H3,(H,21,23)/b19-10+
InChIKeyYDHDGMFTIJVYJZ-VXLYETTFSA-N
MW348.37 g/mol
LogP2.83
Rot. Bonds5

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

2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol (PubChem CID 135549809) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol
PubChem CID135549809
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol
SMILESCCOc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)ccc1O
InChIInChI=1S/C18H16N6O2/c1-2-26-16-9-12(7-8-15(16)25)10-19-21-17-13-5-3-4-6-14(13)18-22-20-11-24(18)23-17/h3-11,25H,2H2,1H3,(H,21,23)/b19-10+
InChIKeyYDHDGMFTIJVYJZ-VXLYETTFSA-N
XLogP2.83
TPSA96.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol?
The IUPAC name of 2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol (CID 135549809) is 2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol?
The canonical SMILES for 2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol is CCOc1cc(/C=N/Nc2nn3cnnc3c3ccccc23)ccc1O.
What is the InChIKey of 2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol?
The InChIKey is YDHDGMFTIJVYJZ-VXLYETTFSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-2-26-16-9-12(7-8-15(16)25)10-19-21-17-13-5-3-4-6-14(13)18-22-20-11-24(18)23-17/h3-11,25H,2H2,1H3,(H,21,23)/b19-10+.
What are the key properties of 2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol?
2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol has a molecular weight of 348.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazinylidene)methyl]phenol is sourced from PubChem (CID 135549809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).