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

C27H28BrClN4O2S — CID 135807530

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

9-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135807530) has the molecular formula C27H28BrClN4O2S and a molecular weight of 587.97 g/mol. Its IUPAC name is 9-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135807530
• Molecular Formula: C27H28BrClN4O2S
• Molecular Weight: 587.97 g/mol
• Exact Mass: 586.08
• IUPAC Name: 9-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C27H28BrClN4O2S/c1-4-11-36-26-31-25-30-20-13-27(2,3)14-21(34)23(20)24(33(25)32-26)18-12-17(28)9-10-22(18)35-15-16-7-5-6-8-19(16)29/h5-10,12,24H,4,11,13-15H2,1-3H3,(H,30,31,32)
• InChIKey: LKUVSXBEQDCOBD-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.97
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 9-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135807530) is 9-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2.

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

The InChIKey is LKUVSXBEQDCOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN4O2S/c1-4-11-36-26-31-25-30-20-13-27(2,3)14-21(34)23(20)24(33(25)32-26)18-12-17(28)9-10-22(18)35-15-16-7-5-6-8-19(16)29/h5-10,12,24H,4,11,13-15H2,1-3H3,(H,30,31,32).

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

9-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 587.97 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135807530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).