prop-2-enyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C32H30BrClN4O4S — CID 135664236

About prop-2-enyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664236) has the molecular formula C32H30BrClN4O4S and a molecular weight of 682.04 g/mol. Its IUPAC name is prop-2-enyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-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-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664236
• Molecular Formula: C32H30BrClN4O4S
• Molecular Weight: 682.04 g/mol
• Exact Mass: 680.09
• IUPAC Name: prop-2-enyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-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)nn2C1c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1
• InChI: InChI=1S/C32H30BrClN4O4S/c1-5-14-41-30(39)27-20(3)35-31-36-32(43-18-22-8-6-7-9-25(22)34)37-38(31)28(27)23-15-24(33)29(26(16-23)40-4)42-17-21-12-10-19(2)11-13-21/h5-13,15-16,28H,1,14,17-18H2,2-4H3,(H,35,36,37)
• InChIKey: HSMGMFZIPYIDEY-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.04
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-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-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664236) is prop-2-enyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-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-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-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-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-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)nn2C1c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1.

What is the InChIKey of prop-2-enyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is HSMGMFZIPYIDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrClN4O4S/c1-5-14-41-30(39)27-20(3)35-31-36-32(43-18-22-8-6-7-9-25(22)34)37-38(31)28(27)23-15-24(33)29(26(16-23)40-4)42-17-21-12-10-19(2)11-13-21/h5-13,15-16,28H,1,14,17-18H2,2-4H3,(H,35,36,37).

What are the key properties of prop-2-enyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

prop-2-enyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 682.04 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).