5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one

C23H18N4O2 — CID 11383481

IUPAC5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one
SMILESCOc1ccc(-c2nnc3c4ccccc4c(=O)n(Cc4ccccc4)n23)cc1
InChIInChI=1S/C23H18N4O2/c1-29-18-13-11-17(12-14-18)21-24-25-22-19-9-5-6-10-20(19)23(28)26(27(21)22)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3
InChIKeyABIRJSXDDHUMAD-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.77
Rot. Bonds4

About 5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one

5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one (PubChem CID 11383481) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one.

Molecular Properties

Compound Name5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one
PubChem CID11383481
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Name5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one
SMILESCOc1ccc(-c2nnc3c4ccccc4c(=O)n(Cc4ccccc4)n23)cc1
InChIInChI=1S/C23H18N4O2/c1-29-18-13-11-17(12-14-18)21-24-25-22-19-9-5-6-10-20(19)23(28)26(27(21)22)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3
InChIKeyABIRJSXDDHUMAD-UHFFFAOYSA-N
XLogP3.77
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one?
The IUPAC name of 5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one (CID 11383481) is 5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one.
What is the SMILES notation for 5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one?
The canonical SMILES for 5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one is COc1ccc(-c2nnc3c4ccccc4c(=O)n(Cc4ccccc4)n23)cc1.
What is the InChIKey of 5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one?
The InChIKey is ABIRJSXDDHUMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-29-18-13-11-17(12-14-18)21-24-25-22-19-9-5-6-10-20(19)23(28)26(27(21)22)15-16-7-3-2-4-8-16/h2-14H,15H2,1H3.
What are the key properties of 5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one?
5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one has a molecular weight of 382.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-one is sourced from PubChem (CID 11383481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).