3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C40H26N8O2 — CID 102097082

IUPAC3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(-c3ccc(-c4nn(-c5ccccc5)c5nc(=O)cc(-c6ccccc6)n45)cc3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C40H26N8O2/c49-35-25-33(27-13-5-1-6-14-27)45-37(43-47(39(45)41-35)31-17-9-3-10-18-31)29-21-23-30(24-22-29)38-44-48(32-19-11-4-12-20-32)40-42-36(50)26-34(46(38)40)28-15-7-2-8-16-28/h1-26H
InChIKeyFOXJDOFXYXAKHR-UHFFFAOYSA-N
MW650.70 g/mol
LogP6.74
Rot. Bonds6

About 3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 102097082) has the molecular formula C40H26N8O2 and a molecular weight of 650.70 g/mol. Its IUPAC name is 3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID102097082
Molecular FormulaC40H26N8O2
Molecular Weight650.70 g/mol
Exact Mass650.22
IUPAC Name3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)n2c(-c3ccc(-c4nn(-c5ccccc5)c5nc(=O)cc(-c6ccccc6)n45)cc3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C40H26N8O2/c49-35-25-33(27-13-5-1-6-14-27)45-37(43-47(39(45)41-35)31-17-9-3-10-18-31)29-21-23-30(24-22-29)38-44-48(32-19-11-4-12-20-32)40-42-36(50)26-34(46(38)40)28-15-7-2-8-16-28/h1-26H
InChIKeyFOXJDOFXYXAKHR-UHFFFAOYSA-N
XLogP6.74
TPSA104.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one with MolForge

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Related Compounds

1,5-diphenyl-3-(thiophene-2-carbonyl)-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 2816212
1,3,5-triphenylpyrazole
CID 626614
1,6-diphenylpyridazin-4-one
CID 2311475
3-phenyl-1-(3-phenyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)-[1,2,4]triazolo[4,3-a]benzimidazole
CID 11236662
1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 750183
3-(4-fluorophenyl)-1,5-diphenylpyrazole
CID 14978147
1,2,6-triphenylpyridin-4-one
CID 13088641
5-phenyl-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 568454
4-[1-(4-aminophenyl)-3-phenylpyrazol-5-yl]aniline
CID 71342425
3-(4-tert-butylphenyl)-5-(4-methylphenyl)-1-phenylpyrazole
CID 102338518
4-(3,5-diphenylpyrazol-1-yl)benzenesulfonamide
CID 3878623
7-bromo-4-phenylpyrimido[2,1-b][1,3]benzoxazol-2-one
CID 171448296

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 102097082) is 3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is O=c1cc(-c2ccccc2)n2c(-c3ccc(-c4nn(-c5ccccc5)c5nc(=O)cc(-c6ccccc6)n45)cc3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is FOXJDOFXYXAKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N8O2/c49-35-25-33(27-13-5-1-6-14-27)45-37(43-47(39(45)41-35)31-17-9-3-10-18-31)29-21-23-30(24-22-29)38-44-48(32-19-11-4-12-20-32)40-42-36(50)26-34(46(38)40)28-15-7-2-8-16-28/h1-26H.
What are the key properties of 3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 650.70 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-oxo-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)phenyl]-1,5-diphenyl-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 102097082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).