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

C21H16ClN5O2 — CID 2035330

IUPAC1-[(7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccccc1)N2
InChIInChI=1S/C21H16ClN5O2/c22-15-9-5-4-8-14(15)17-12-16(13-6-2-1-3-7-13)23-20-24-21(25-27(17)20)26-18(28)10-11-19(26)29/h1-9,12,17H,10-11H2,(H,23,24,25)/t17-/m0/s1
InChIKeyQZOOGUBVVOTHDM-KRWDZBQOSA-N
MW405.85 g/mol
LogP3.64
Rot. Bonds3

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

1-[(7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (PubChem CID 2035330) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 1-[(7S)-7-(2-chlorophenyl)-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-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
PubChem CID2035330
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC Name1-[(7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccccc1)N2
InChIInChI=1S/C21H16ClN5O2/c22-15-9-5-4-8-14(15)17-12-16(13-6-2-1-3-7-13)23-20-24-21(25-27(17)20)26-18(28)10-11-19(26)29/h1-9,12,17H,10-11H2,(H,23,24,25)/t17-/m0/s1
InChIKeyQZOOGUBVVOTHDM-KRWDZBQOSA-N
XLogP3.64
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-Bromophenyl)-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 662550
(2E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
CID 135546840
2-(5-methyl-7-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 661941
2,5-Pyrrolidinedione, 1-(5,7-bis(4-chlorophenyl)-1,7-dihydro(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-
CID 3075019
2,5-Pyrrolidinedione, 1-(5,7-diphenyl-4,7-dihydro-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-
CID 3075111
2,5-Pyrrolidinedione, 1-(5-(4-methylphenyl)-7-phenyl-4,7-dihydro-(1,2,4)triazolo(1,5-a)pyrimidin-2-yl)-
CID 3075113
1-[7-(4-Chlorophenyl)-5-oxo-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 664108
1-[7-(4-Methylphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2,5-pyrrolidinedione
CID 2946126
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 3832831
1-[7-(4-Chloro-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-pyrrolidine-2,5-dione
CID 135473393
(3aR,7aS)-2-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 135682814
N-[7-(2-Chlorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]-2-methylpropanamide
CID 135970557

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-(2-chlorophenyl)-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-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (CID 2035330) is 1-[(7S)-7-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccccc1)N2.
What is the InChIKey of 1-[(7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The InChIKey is QZOOGUBVVOTHDM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c22-15-9-5-4-8-14(15)17-12-16(13-6-2-1-3-7-13)23-20-24-21(25-27(17)20)26-18(28)10-11-19(26)29/h1-9,12,17H,10-11H2,(H,23,24,25)/t17-/m0/s1.
What are the key properties of 1-[(7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
1-[(7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 405.85 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2035330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).