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

C28H31BrN4O2S — CID 135807581

About 9-[5-bromo-2-[(4-methylphenyl)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-[(4-methylphenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135807581) has the molecular formula C28H31BrN4O2S and a molecular weight of 567.55 g/mol. Its IUPAC name is 9-[5-bromo-2-[(4-methylphenyl)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-[(4-methylphenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135807581
• Molecular Formula: C28H31BrN4O2S
• Molecular Weight: 567.55 g/mol
• Exact Mass: 566.14
• IUPAC Name: 9-[5-bromo-2-[(4-methylphenyl)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)ccc1OCc1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C28H31BrN4O2S/c1-5-12-36-27-31-26-30-21-14-28(3,4)15-22(34)24(21)25(33(26)32-27)20-13-19(29)10-11-23(20)35-16-18-8-6-17(2)7-9-18/h6-11,13,25H,5,12,14-16H2,1-4H3,(H,30,31,32)
• InChIKey: HVQGPYLRJAUANG-UHFFFAOYSA-N
• XLogP: 7.09
• 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	567.55
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[5-bromo-2-[(4-methylphenyl)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-[(4-methylphenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135807581) is 9-[5-bromo-2-[(4-methylphenyl)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-[(4-methylphenyl)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-[(4-methylphenyl)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)ccc1OCc1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2.

What is the InChIKey of 9-[5-bromo-2-[(4-methylphenyl)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 HVQGPYLRJAUANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O2S/c1-5-12-36-27-31-26-30-21-14-28(3,4)15-22(34)24(21)25(33(26)32-27)20-13-19(29)10-11-23(20)35-16-18-8-6-17(2)7-9-18/h6-11,13,25H,5,12,14-16H2,1-4H3,(H,30,31,32).

What are the key properties of 9-[5-bromo-2-[(4-methylphenyl)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-[(4-methylphenyl)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 567.55 g/mol, XLogP of 7.09, 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-[(4-methylphenyl)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 135807581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).