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

C24H24N4O2S — CID 4025739

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

2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4025739) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 4025739
• Molecular Formula: C24H24N4O2S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.16
• IUPAC Name: 2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1
• InChI: InChI=1S/C24H24N4O2S/c1-2-30-18-13-11-17(12-14-18)22-21-19(9-6-10-20(21)29)25-23-26-24(27-28(22)23)31-15-16-7-4-3-5-8-16/h3-5,7-8,11-14,22H,2,6,9-10,15H2,1H3,(H,25,26,27)
• InChIKey: DZXNRDBBESQKPT-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4025739) is 2-benzylsulfanyl-9-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1.

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

The InChIKey is DZXNRDBBESQKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-2-30-18-13-11-17(12-14-18)22-21-19(9-6-10-20(21)29)25-23-26-24(27-28(22)23)31-15-16-7-4-3-5-8-16/h3-5,7-8,11-14,22H,2,6,9-10,15H2,1H3,(H,25,26,27).

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

2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 432.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4025739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).