1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

C22H19N5O2 — CID 1287313

IUPAC1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESCc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1
InChIInChI=1S/C22H19N5O2/c1-14-7-9-16(10-8-14)18-13-17(15-5-3-2-4-6-15)23-21-24-22(25-27(18)21)26-19(28)11-12-20(26)29/h2-10,13,18H,11-12H2,1H3,(H,23,24,25)/t18-/m0/s1
InChIKeyWBUQEPJWSLOSEB-SFHVURJKSA-N
MW385.43 g/mol
LogP3.30
Rot. Bonds3

About 1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (PubChem CID 1287313) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
PubChem CID1287313
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESCc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1
InChIInChI=1S/C22H19N5O2/c1-14-7-9-16(10-8-14)18-13-17(15-5-3-2-4-6-15)23-21-24-22(25-27(18)21)26-19(28)11-12-20(26)29/h2-10,13,18H,11-12H2,1H3,(H,23,24,25)/t18-/m0/s1
InChIKeyWBUQEPJWSLOSEB-SFHVURJKSA-N
XLogP3.30
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (CID 1287313) is 1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is Cc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1.
What is the InChIKey of 1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The InChIKey is WBUQEPJWSLOSEB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-14-7-9-16(10-8-14)18-13-17(15-5-3-2-4-6-15)23-21-24-22(25-27(18)21)26-19(28)11-12-20(26)29/h2-10,13,18H,11-12H2,1H3,(H,23,24,25)/t18-/m0/s1.
What are the key properties of 1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 385.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1287313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).