9-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C27H28BrClN4O3S — CID 135664425

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

9-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135664425) has the molecular formula C27H28BrClN4O3S and a molecular weight of 603.97 g/mol. Its IUPAC name is 9-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-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-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135664425
• Molecular Formula: C27H28BrClN4O3S
• Molecular Weight: 603.97 g/mol
• Exact Mass: 602.08
• IUPAC Name: 9-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-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(SCc4ccccc4Cl)nn32)cc(Br)c1OC
• InChI: InChI=1S/C27H28BrClN4O3S/c1-5-36-21-11-16(10-17(28)24(21)35-4)23-22-19(12-27(2,3)13-20(22)34)30-25-31-26(32-33(23)25)37-14-15-8-6-7-9-18(15)29/h6-11,23H,5,12-14H2,1-4H3,(H,30,31,32)
• InChIKey: MNXCPQJUQPOJDO-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.97
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-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-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135664425) is 9-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-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-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-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-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-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(SCc4ccccc4Cl)nn32)cc(Br)c1OC.

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

The InChIKey is MNXCPQJUQPOJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN4O3S/c1-5-36-21-11-16(10-17(28)24(21)35-4)23-22-19(12-27(2,3)13-20(22)34)30-25-31-26(32-33(23)25)37-14-15-8-6-7-9-18(15)29/h6-11,23H,5,12-14H2,1-4H3,(H,30,31,32).

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

9-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 603.97 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135664425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).