2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C32H32N4O2S — CID 135793729

About 2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135793729) has the molecular formula C32H32N4O2S and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135793729
• Molecular Formula: C32H32N4O2S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.22
• IUPAC Name: 2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1ccc(COc2cccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc(SCc5ccccc5)nn43)c2)cc1
• InChI: InChI=1S/C32H32N4O2S/c1-21-12-14-22(15-13-21)19-38-25-11-7-10-24(16-25)29-28-26(17-32(2,3)18-27(28)37)33-30-34-31(35-36(29)30)39-20-23-8-5-4-6-9-23/h4-16,29H,17-20H2,1-3H3,(H,33,34,35)
• InChIKey: QPHOFWMJBUIQNV-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135793729) is 2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(COc2cccc(C3C4=C(CC(C)(C)CC4=O)Nc4nc(SCc5ccccc5)nn43)c2)cc1.

What is the InChIKey of 2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is QPHOFWMJBUIQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O2S/c1-21-12-14-22(15-13-21)19-38-25-11-7-10-24(16-25)29-28-26(17-32(2,3)18-27(28)37)33-30-34-31(35-36(29)30)39-20-23-8-5-4-6-9-23/h4-16,29H,17-20H2,1-3H3,(H,33,34,35).

What are the key properties of 2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 536.70 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-6,6-dimethyl-9-[3-[(4-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135793729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).