methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H23BrCl2N4O3S — CID 135807533

About methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135807533) has the molecular formula C24H23BrCl2N4O3S and a molecular weight of 598.35 g/mol. Its IUPAC name is methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135807533
• Molecular Formula: C24H23BrCl2N4O3S
• Molecular Weight: 598.35 g/mol
• Exact Mass: 596.01
• IUPAC Name: methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C24H23BrCl2N4O3S/c1-4-9-35-24-29-23-28-13(2)20(22(32)33-3)21(31(23)30-24)17-10-15(25)6-8-19(17)34-12-14-5-7-16(26)11-18(14)27/h5-8,10-11,21H,4,9,12H2,1-3H3,(H,28,29,30)
• InChIKey: SXTOAWUHMHDNGT-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.35
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135807533) is methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)C(C(=O)OC)=C(C)N2.

What is the InChIKey of methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is SXTOAWUHMHDNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrCl2N4O3S/c1-4-9-35-24-29-23-28-13(2)20(22(32)33-3)21(31(23)30-24)17-10-15(25)6-8-19(17)34-12-14-5-7-16(26)11-18(14)27/h5-8,10-11,21H,4,9,12H2,1-3H3,(H,28,29,30).

What are the key properties of methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 598.35 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135807533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).