(1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione

C30H22N4O4 — CID 124789510

IUPAC(1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
SMILESO=C(c1ccccc1)N1C(=O)N2[C@H](c3ccccc3)N(C(=O)c3ccccc3)C(=O)N2[C@@H]1c1ccccc1
InChIInChI=1S/C30H22N4O4/c35-27(23-17-9-3-10-18-23)31-25(21-13-5-1-6-14-21)33-30(38)32(28(36)24-19-11-4-12-20-24)26(34(33)29(31)37)22-15-7-2-8-16-22/h1-20,25-26H/t25-,26-/m1/s1
InChIKeyIITAQQBWHCRHOK-CLJLJLNGSA-N
MW502.53 g/mol
LogP5.45
Rot. Bonds4

About (1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione

(1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione (PubChem CID 124789510) has the molecular formula C30H22N4O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is (1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione.

Molecular Properties

Compound Name(1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
PubChem CID124789510
Molecular FormulaC30H22N4O4
Molecular Weight502.53 g/mol
Exact Mass502.16
IUPAC Name(1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
SMILESO=C(c1ccccc1)N1C(=O)N2[C@H](c3ccccc3)N(C(=O)c3ccccc3)C(=O)N2[C@@H]1c1ccccc1
InChIInChI=1S/C30H22N4O4/c35-27(23-17-9-3-10-18-23)31-25(21-13-5-1-6-14-21)33-30(38)32(28(36)24-19-11-4-12-20-24)26(34(33)29(31)37)22-15-7-2-8-16-22/h1-20,25-26H/t25-,26-/m1/s1
InChIKeyIITAQQBWHCRHOK-CLJLJLNGSA-N
XLogP5.45
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
CID 165341170
(4S,5S)-1,3-dibenzoyl-4,5-bis(ethenyl)imidazolidin-2-one
CID 134942845
1-benzoyl-3-methylidene-5-phenylpyrrolidin-2-one
CID 101438685
(2S)-1-benzoyl-3-methyl-2-phenyl-1,3-diazinan-4-one
CID 101008763
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
(2R,6R)-1-benzoyl-3-methyl-2,6-diphenyl-1,3-diazinan-4-one
CID 101008767
[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
1-benzoyl-2-phenylpyrrolidin-3-one
CID 571274
1-benzoyl-4-phenyl-3-triethylsilyloxyazetidin-2-one
CID 15215130
(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone
CID 151500520
(5R)-3-benzoyl-5-phenyl-1,3-oxazolidin-2-one
CID 102481694
1-benzoyl-3,3-diethoxy-4-phenylazetidin-2-one;butan-2-one
CID 174388879

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione?
The IUPAC name of (1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione (CID 124789510) is (1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione.
What is the SMILES notation for (1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione?
The canonical SMILES for (1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione is O=C(c1ccccc1)N1C(=O)N2[C@H](c3ccccc3)N(C(=O)c3ccccc3)C(=O)N2[C@@H]1c1ccccc1.
What is the InChIKey of (1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione?
The InChIKey is IITAQQBWHCRHOK-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H22N4O4/c35-27(23-17-9-3-10-18-23)31-25(21-13-5-1-6-14-21)33-30(38)32(28(36)24-19-11-4-12-20-24)26(34(33)29(31)37)22-15-7-2-8-16-22/h1-20,25-26H/t25-,26-/m1/s1.
What are the key properties of (1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione?
(1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione has a molecular weight of 502.53 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-2,6-dibenzoyl-1,5-diphenyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione is sourced from PubChem (CID 124789510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).