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

C29H32BrClN4O3S — CID 135664629

About 9-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135664629) has the molecular formula C29H32BrClN4O3S and a molecular weight of 632.02 g/mol. Its IUPAC name is 9-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135664629
• Molecular Formula: C29H32BrClN4O3S
• Molecular Weight: 632.02 g/mol
• Exact Mass: 630.11
• IUPAC Name: 9-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-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(C)C
• InChI: InChI=1S/C29H32BrClN4O3S/c1-6-37-23-12-18(11-19(30)26(23)38-16(2)3)25-24-21(13-29(4,5)14-22(24)36)32-27-33-28(34-35(25)27)39-15-17-9-7-8-10-20(17)31/h7-12,16,25H,6,13-15H2,1-5H3,(H,32,33,34)
• InChIKey: YOYNXFCUVFQHGR-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.02
LogP ≤ 5	7.83
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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135664629) is 9-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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(C)C.

What is the InChIKey of 9-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-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 YOYNXFCUVFQHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrClN4O3S/c1-6-37-23-12-18(11-19(30)26(23)38-16(2)3)25-24-21(13-29(4,5)14-22(24)36)32-27-33-28(34-35(25)27)39-15-17-9-7-8-10-20(17)31/h7-12,16,25H,6,13-15H2,1-5H3,(H,32,33,34).

What are the key properties of 9-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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 632.02 g/mol, XLogP of 7.83, 8 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-propan-2-yloxyphenyl)-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 135664629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).