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

C30H26ClFN4O3S — CID 135792392

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

prop-2-enyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792392) has the molecular formula C30H26ClFN4O3S and a molecular weight of 577.08 g/mol. Its IUPAC name is prop-2-enyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135792392
• Molecular Formula: C30H26ClFN4O3S
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.14
• IUPAC Name: prop-2-enyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H26ClFN4O3S/c1-3-16-38-28(37)26-19(2)33-29-34-30(40-18-22-6-4-5-7-25(22)32)35-36(29)27(26)21-10-14-24(15-11-21)39-17-20-8-12-23(31)13-9-20/h3-15,27H,1,16-18H2,2H3,(H,33,34,35)
• InChIKey: UFPYQAZGRGQGQY-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792392) is prop-2-enyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)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-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1ccc(OCc2ccc(Cl)cc2)cc1.

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

The InChIKey is UFPYQAZGRGQGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O3S/c1-3-16-38-28(37)26-19(2)33-29-34-30(40-18-22-6-4-5-7-25(22)32)35-36(29)27(26)21-10-14-24(15-11-21)39-17-20-8-12-23(31)13-9-20/h3-15,27H,1,16-18H2,2H3,(H,33,34,35).

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

prop-2-enyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 577.08 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).