3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine

C22H20N4O — CID 51350281

IUPAC3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCC(C)=CCOc1ccc(/C=C/c2nnc3c4ccccc4cnn23)cc1
InChIInChI=1S/C22H20N4O/c1-16(2)13-14-27-19-10-7-17(8-11-19)9-12-21-24-25-22-20-6-4-3-5-18(20)15-23-26(21)22/h3-13,15H,14H2,1-2H3/b12-9+
InChIKeyVFGQUUPNQFRWHZ-FMIVXFBMSA-N
MW356.43 g/mol
LogP4.79
Rot. Bonds5

About 3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine

3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 51350281) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID51350281
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCC(C)=CCOc1ccc(/C=C/c2nnc3c4ccccc4cnn23)cc1
InChIInChI=1S/C22H20N4O/c1-16(2)13-14-27-19-10-7-17(8-11-19)9-12-21-24-25-22-20-6-4-3-5-18(20)15-23-26(21)22/h3-13,15H,14H2,1-2H3/b12-9+
InChIKeyVFGQUUPNQFRWHZ-FMIVXFBMSA-N
XLogP4.79
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine (CID 51350281) is 3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine is CC(C)=CCOc1ccc(/C=C/c2nnc3c4ccccc4cnn23)cc1.
What is the InChIKey of 3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is VFGQUUPNQFRWHZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H20N4O/c1-16(2)13-14-27-19-10-7-17(8-11-19)9-12-21-24-25-22-20-6-4-3-5-18(20)15-23-26(21)22/h3-13,15H,14H2,1-2H3/b12-9+.
What are the key properties of 3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine?
3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 356.43 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-(3-methylbut-2-enoxy)phenyl]ethenyl]-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 51350281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).