6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine

C16H20N4O — CID 25194959

IUPAC6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCCCCCCCOc1nn2cnnc2c2ccccc12
InChIInChI=1S/C16H20N4O/c1-2-3-4-5-8-11-21-16-14-10-7-6-9-13(14)15-18-17-12-20(15)19-16/h6-7,9-10,12H,2-5,8,11H2,1H3
InChIKeyVOMPPMURBACWLU-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.63
Rot. Bonds7

About 6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine

6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 25194959) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID25194959
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCCCCCCCOc1nn2cnnc2c2ccccc12
InChIInChI=1S/C16H20N4O/c1-2-3-4-5-8-11-21-16-14-10-7-6-9-13(14)15-18-17-12-20(15)19-16/h6-7,9-10,12H,2-5,8,11H2,1H3
InChIKeyVOMPPMURBACWLU-UHFFFAOYSA-N
XLogP3.63
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine (CID 25194959) is 6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine is CCCCCCCOc1nn2cnnc2c2ccccc12.
What is the InChIKey of 6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is VOMPPMURBACWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-3-4-5-8-11-21-16-14-10-7-6-9-13(14)15-18-17-12-20(15)19-16/h6-7,9-10,12H,2-5,8,11H2,1H3.
What are the key properties of 6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine?
6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 284.36 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptoxy-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 25194959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).