3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine

C22H16N4O — CID 1290717

IUPAC3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCOc1ccc(-c2nnc3c4ccccc4c(-c4ccccc4)nn23)cc1
InChIInChI=1S/C22H16N4O/c1-27-17-13-11-16(12-14-17)21-23-24-22-19-10-6-5-9-18(19)20(25-26(21)22)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyOWKHTVRVTIULEE-UHFFFAOYSA-N
MW352.40 g/mol
LogP4.62
Rot. Bonds3

About 3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine

3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 1290717) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID1290717
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC Name3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
SMILESCOc1ccc(-c2nnc3c4ccccc4c(-c4ccccc4)nn23)cc1
InChIInChI=1S/C22H16N4O/c1-27-17-13-11-16(12-14-17)21-23-24-22-19-10-6-5-9-18(19)20(25-26(21)22)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyOWKHTVRVTIULEE-UHFFFAOYSA-N
XLogP4.62
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine (CID 1290717) is 3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine is COc1ccc(-c2nnc3c4ccccc4c(-c4ccccc4)nn23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is OWKHTVRVTIULEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O/c1-27-17-13-11-16(12-14-17)21-23-24-22-19-10-6-5-9-18(19)20(25-26(21)22)15-7-3-2-4-8-15/h2-14H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine?
3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 352.40 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 1290717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).