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

C31H36BrClN4O3S — CID 135665013

About 9-[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135665013) has the molecular formula C31H36BrClN4O3S and a molecular weight of 660.08 g/mol. Its IUPAC name is 9-[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135665013
• Molecular Formula: C31H36BrClN4O3S
• Molecular Weight: 660.08 g/mol
• Exact Mass: 658.14
• IUPAC Name: 9-[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-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)c1OCCC(C)C
• InChI: InChI=1S/C31H36BrClN4O3S/c1-6-39-25-14-20(13-21(32)28(25)40-12-11-18(2)3)27-26-23(15-31(4,5)16-24(26)38)34-29-35-30(36-37(27)29)41-17-19-9-7-8-10-22(19)33/h7-10,13-14,18,27H,6,11-12,15-17H2,1-5H3,(H,34,35,36)
• InChIKey: WXJZTBOXEGUQDW-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.08
LogP ≤ 5	8.47
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-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135665013) is 9-[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-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)c1OCCC(C)C.

What is the InChIKey of 9-[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-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 WXJZTBOXEGUQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrClN4O3S/c1-6-39-25-14-20(13-21(32)28(25)40-12-11-18(2)3)27-26-23(15-31(4,5)16-24(26)38)34-29-35-30(36-37(27)29)41-17-19-9-7-8-10-22(19)33/h7-10,13-14,18,27H,6,11-12,15-17H2,1-5H3,(H,34,35,36).

What are the key properties of 9-[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-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 660.08 g/mol, XLogP of 8.47, 10 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-(3-methylbutoxy)phenyl]-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 135665013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).