(3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C25H19Cl2N5O2 — CID 136899173

About (3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 136899173) has the molecular formula C25H19Cl2N5O2 and a molecular weight of 492.37 g/mol. Its IUPAC name is (3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 136899173
• Molecular Formula: C25H19Cl2N5O2
• Molecular Weight: 492.37 g/mol
• Exact Mass: 491.09
• IUPAC Name: (3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C25H19Cl2N5O2/c26-16-9-5-14(6-10-16)20-13-21(15-7-11-17(27)12-8-15)32-24(28-20)29-25(30-32)31-22(33)18-3-1-2-4-19(18)23(31)34/h1-2,5-13,18-19,21H,3-4H2,(H,28,29,30)/t18-,19+,21-/m1/s1
• InChIKey: TYWZRLHHHOWDNX-SVFBPWRDSA-N
• XLogP: 5.10
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.37
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 136899173) is (3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2.

What is the InChIKey of (3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is TYWZRLHHHOWDNX-SVFBPWRDSA-N. The full InChI is InChI=1S/C25H19Cl2N5O2/c26-16-9-5-14(6-10-16)20-13-21(15-7-11-17(27)12-8-15)32-24(28-20)29-25(30-32)31-22(33)18-3-1-2-4-19(18)23(31)34/h1-2,5-13,18-19,21H,3-4H2,(H,28,29,30)/t18-,19+,21-/m1/s1.

What are the key properties of (3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 492.37 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aR)-2-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 136899173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).