1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C30H28BrClN4O3S — CID 135664208

About 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135664208) has the molecular formula C30H28BrClN4O3S and a molecular weight of 640.00 g/mol. Its IUPAC name is 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135664208
• Molecular Formula: C30H28BrClN4O3S
• Molecular Weight: 640.00 g/mol
• Exact Mass: 638.08
• IUPAC Name: 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: COc1cc(C2C(C(C)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccccc1C
• InChI: InChI=1S/C30H28BrClN4O3S/c1-17-9-5-6-10-20(17)15-39-28-23(31)13-22(14-25(28)38-4)27-26(19(3)37)18(2)33-29-34-30(35-36(27)29)40-16-21-11-7-8-12-24(21)32/h5-14,27H,15-16H2,1-4H3,(H,33,34,35)
• InChIKey: ZJFZOGBTLXELEH-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.00
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135664208) is 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is COc1cc(C2C(C(C)=O)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccccc1C.

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

The InChIKey is ZJFZOGBTLXELEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrClN4O3S/c1-17-9-5-6-10-20(17)15-39-28-23(31)13-22(14-25(28)38-4)27-26(19(3)37)18(2)33-29-34-30(35-36(27)29)40-16-21-11-7-8-12-24(21)32/h5-14,27H,15-16H2,1-4H3,(H,33,34,35).

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

1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 640.00 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135664208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).