6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

C26H21N5O2 — CID 6270981

IUPAC6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCOc1ccc(Cc2nn3c(/C=C/c4ccccc4)nn(-c4ccccc4)c3nc2=O)cc1
InChIInChI=1S/C26H21N5O2/c1-33-22-15-12-20(13-16-22)18-23-25(32)27-26-30(21-10-6-3-7-11-21)29-24(31(26)28-23)17-14-19-8-4-2-5-9-19/h2-17H,18H2,1H3/b17-14+
InChIKeyAAWQXKNPWQJPCY-SAPNQHFASA-N
MW435.49 g/mol
LogP4.05
Rot. Bonds6

About 6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 6270981) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID6270981
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCOc1ccc(Cc2nn3c(/C=C/c4ccccc4)nn(-c4ccccc4)c3nc2=O)cc1
InChIInChI=1S/C26H21N5O2/c1-33-22-15-12-20(13-16-22)18-23-25(32)27-26-30(21-10-6-3-7-11-21)29-24(31(26)28-23)17-14-19-8-4-2-5-9-19/h2-17H,18H2,1H3/b17-14+
InChIKeyAAWQXKNPWQJPCY-SAPNQHFASA-N
XLogP4.05
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one with MolForge

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Related Compounds

1-(4-Methoxyphenyl)-3-(1-oxo-2-phenyltriazolo[1,2-a][1,2,4]benzotriazin-5-yl)urea
CID 23657104
5-(4-Methoxyphenyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 10308159
5-anilino-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307677
3-[(2-Methoxyphenyl)amino]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-ol
CID 135460471
4-[(4-methoxyphenyl)methyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 164612679
6-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one
CID 51039184
6-(4-methoxyphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one
CID 53325795
4-benzyl-5-(4-methoxyphenyl)-2-phenyl-4H-pyrazol-3-one
CID 164611855
3-((4-fluorophenyl)amino)-6-(4-methoxybenzyl)-1,2,4-triazin-5(4H)-one
CID 135538284
1,2,4,5-Tetrazin-1(2H)-yl, 3,4-dihydro-6-(4-methoxyphenyl)-2,4-diphenyl-
CID 3082048
(4Z)-4-(4-methoxybenzylidene)-5-(4-methoxyphenyl)-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5846471
7-[2-(4-methoxyphenyl)acetyl]-2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134795666

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 6270981) is 6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is COc1ccc(Cc2nn3c(/C=C/c4ccccc4)nn(-c4ccccc4)c3nc2=O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is AAWQXKNPWQJPCY-SAPNQHFASA-N. The full InChI is InChI=1S/C26H21N5O2/c1-33-22-15-12-20(13-16-22)18-23-25(32)27-26-30(21-10-6-3-7-11-21)29-24(31(26)28-23)17-14-19-8-4-2-5-9-19/h2-17H,18H2,1H3/b17-14+.
What are the key properties of 6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 435.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 6270981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).