2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H18Cl2N4OS — CID 3450578

About 2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3450578) has the molecular formula C22H18Cl2N4OS and a molecular weight of 457.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 3450578
• Molecular Formula: C22H18Cl2N4OS
• Molecular Weight: 457.39 g/mol
• Exact Mass: 456.06
• IUPAC Name: 2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1nc(SCc3ccccc3)nc1N2
• InChI: InChI=1S/C22H18Cl2N4OS/c23-14-9-10-15(16(24)11-14)20-19-17(7-4-8-18(19)29)25-21-26-22(27-28(20)21)30-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,20H,4,7-8,12H2,(H,25,26,27)
• InChIKey: LGITZRLSNIREOP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.39
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3450578) is 2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1nc(SCc3ccccc3)nc1N2.

What is the InChIKey of 2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is LGITZRLSNIREOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4OS/c23-14-9-10-15(16(24)11-14)20-19-17(7-4-8-18(19)29)25-21-26-22(27-28(20)21)30-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,20H,4,7-8,12H2,(H,25,26,27).

What are the key properties of 2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 457.39 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-9-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3450578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).