9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C28H30BrClN4O3S — CID 135696063

About 9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135696063) has the molecular formula C28H30BrClN4O3S and a molecular weight of 618.00 g/mol. Its IUPAC name is 9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135696063
• Molecular Formula: C28H30BrClN4O3S
• Molecular Weight: 618.00 g/mol
• Exact Mass: 616.09
• IUPAC Name: 9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC)nn32)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H30BrClN4O3S/c1-5-36-22-12-17(11-19(29)25(22)37-15-16-7-9-18(30)10-8-16)24-23-20(13-28(3,4)14-21(23)35)31-26-32-27(38-6-2)33-34(24)26/h7-12,24H,5-6,13-15H2,1-4H3,(H,31,32,33)
• InChIKey: LPMOMCLKVSQLPU-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.00
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135696063) is 9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC)nn32)cc(Br)c1OCc1ccc(Cl)cc1.

What is the InChIKey of 9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is LPMOMCLKVSQLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrClN4O3S/c1-5-36-22-12-17(11-19(29)25(22)37-15-16-7-9-18(30)10-8-16)24-23-20(13-28(3,4)14-21(23)35)31-26-32-27(38-6-2)33-34(24)26/h7-12,24H,5-6,13-15H2,1-4H3,(H,31,32,33).

What are the key properties of 9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 618.00 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135696063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).