1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

C21H18ClN5O2 — CID 135603125

IUPAC1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1nc2n(n1)[C@H](c1ccccc1)C[C@@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C21H18ClN5O2/c22-15-8-6-13(7-9-15)16-12-17(14-4-2-1-3-5-14)27-20(23-16)24-21(25-27)26-18(28)10-11-19(26)29/h1-9,16-17H,10-12H2,(H,23,24,25)/t16-,17-/m0/s1
InChIKeyRZDPIYBOWBWQDP-IRXDYDNUSA-N
MW407.86 g/mol
LogP3.73
Rot. Bonds3

About 1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (PubChem CID 135603125) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
PubChem CID135603125
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1nc2n(n1)[C@H](c1ccccc1)C[C@@H](c1ccc(Cl)cc1)N2
InChIInChI=1S/C21H18ClN5O2/c22-15-8-6-13(7-9-15)16-12-17(14-4-2-1-3-5-14)27-20(23-16)24-21(25-27)26-18(28)10-11-19(26)29/h1-9,16-17H,10-12H2,(H,23,24,25)/t16-,17-/m0/s1
InChIKeyRZDPIYBOWBWQDP-IRXDYDNUSA-N
XLogP3.73
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.73
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-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 4585478
1-[(5S,7R)-5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 2015254
1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione
CID 3426938
1-[5-(4-chlorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 4637756
1-[(5R,7S)-7-(4-fluorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 2011811
1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 2021484
1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 2021485
1-[(5S,7R)-7-(2-chlorophenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 136791742
(3aS,7aR)-2-[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2013449
(5R,7R)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 753501
(5S,7R)-7-(4-chlorophenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 936558
1-[(7R)-7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
CID 942392

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (CID 135603125) is 1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1nc2n(n1)[C@H](c1ccccc1)C[C@@H](c1ccc(Cl)cc1)N2.
What is the InChIKey of 1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The InChIKey is RZDPIYBOWBWQDP-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c22-15-8-6-13(7-9-15)16-12-17(14-4-2-1-3-5-14)27-20(23-16)24-21(25-27)26-18(28)10-11-19(26)29/h1-9,16-17H,10-12H2,(H,23,24,25)/t16-,17-/m0/s1.
What are the key properties of 1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 407.86 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,7S)-5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 135603125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).