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

C30H34BrClN4O3S — CID 135664068

About 9-(3-bromo-5-methoxy-4-pentoxyphenyl)-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-methoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135664068) has the molecular formula C30H34BrClN4O3S and a molecular weight of 646.05 g/mol. Its IUPAC name is 9-(3-bromo-5-methoxy-4-pentoxyphenyl)-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-methoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135664068
• Molecular Formula: C30H34BrClN4O3S
• Molecular Weight: 646.05 g/mol
• Exact Mass: 644.12
• IUPAC Name: 9-(3-bromo-5-methoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCCOc1c(Br)cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC
• InChI: InChI=1S/C30H34BrClN4O3S/c1-5-6-9-12-39-27-20(31)13-19(14-24(27)38-4)26-25-22(15-30(2,3)16-23(25)37)33-28-34-29(35-36(26)28)40-17-18-10-7-8-11-21(18)32/h7-8,10-11,13-14,26H,5-6,9,12,15-17H2,1-4H3,(H,33,34,35)
• InChIKey: QYWYQEUXUFZYRF-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.05
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-5-methoxy-4-pentoxyphenyl)-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-methoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135664068) is 9-(3-bromo-5-methoxy-4-pentoxyphenyl)-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-methoxy-4-pentoxyphenyl)-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-methoxy-4-pentoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCCOc1c(Br)cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC.

What is the InChIKey of 9-(3-bromo-5-methoxy-4-pentoxyphenyl)-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 QYWYQEUXUFZYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrClN4O3S/c1-5-6-9-12-39-27-20(31)13-19(14-24(27)38-4)26-25-22(15-30(2,3)16-23(25)37)33-28-34-29(35-36(26)28)40-17-18-10-7-8-11-21(18)32/h7-8,10-11,13-14,26H,5-6,9,12,15-17H2,1-4H3,(H,33,34,35).

What are the key properties of 9-(3-bromo-5-methoxy-4-pentoxyphenyl)-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-methoxy-4-pentoxyphenyl)-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 646.05 g/mol, XLogP of 8.22, 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-methoxy-4-pentoxyphenyl)-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 135664068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).