prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C23H20Cl2N4O2S — CID 135662961

About prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135662961) has the molecular formula C23H20Cl2N4O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135662961
• Molecular Formula: C23H20Cl2N4O2S
• Molecular Weight: 487.41 g/mol
• Exact Mass: 486.07
• IUPAC Name: prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccccc1Cl
• InChI: InChI=1S/C23H20Cl2N4O2S/c1-3-12-31-21(30)19-14(2)26-22-27-23(32-13-15-8-4-6-10-17(15)24)28-29(22)20(19)16-9-5-7-11-18(16)25/h3-11,20H,1,12-13H2,2H3,(H,26,27,28)
• InChIKey: DXKCHGWLRZWFEK-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.41
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135662961) is prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccccc1Cl.

What is the InChIKey of prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is DXKCHGWLRZWFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S/c1-3-12-31-21(30)19-14(2)26-22-27-23(32-13-15-8-4-6-10-17(15)24)28-29(22)20(19)16-9-5-7-11-18(16)25/h3-11,20H,1,12-13H2,2H3,(H,26,27,28).

What are the key properties of prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 487.41 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135662961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).