(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

C19H18ClN5O3 — CID 135682814

IUPAC(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
SMILESO=C1C[C@H](c2ccc(Cl)cc2)n2nc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)nc2N1
InChIInChI=1S/C19H18ClN5O3/c20-11-7-5-10(6-8-11)14-9-15(26)21-18-22-19(23-25(14)18)24-16(27)12-3-1-2-4-13(12)17(24)28/h5-8,12-14H,1-4,9H2,(H,21,22,23,26)/t12-,13+,14-/m1/s1
InChIKeyOTBFORVHEIXCFR-HZSPNIEDSA-N
MW399.84 g/mol
LogP2.54
Rot. Bonds2

About (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

(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 (PubChem CID 135682814) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135682814
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Name(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
SMILESO=C1C[C@H](c2ccc(Cl)cc2)n2nc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)nc2N1
InChIInChI=1S/C19H18ClN5O3/c20-11-7-5-10(6-8-11)14-9-15(26)21-18-22-19(23-25(14)18)24-16(27)12-3-1-2-4-13(12)17(24)28/h5-8,12-14H,1-4,9H2,(H,21,22,23,26)/t12-,13+,14-/m1/s1
InChIKeyOTBFORVHEIXCFR-HZSPNIEDSA-N
XLogP2.54
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@H](c2ccc(Cl)cc2)n2nc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)nc2N1.
What is the InChIKey of (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?
The InChIKey is OTBFORVHEIXCFR-HZSPNIEDSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c20-11-7-5-10(6-8-11)14-9-15(26)21-18-22-19(23-25(14)18)24-16(27)12-3-1-2-4-13(12)17(24)28/h5-8,12-14H,1-4,9H2,(H,21,22,23,26)/t12-,13+,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 399.84 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135682814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).