(9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C25H26N4O2S — CID 136793378

About (9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136793378) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is (9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136793378
• Molecular Formula: C25H26N4O2S
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.18
• IUPAC Name: (9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCOc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3cccc(C)c3)nn21
• InChI: InChI=1S/C25H26N4O2S/c1-3-31-21-13-5-4-10-18(21)23-22-19(11-7-12-20(22)30)26-24-27-25(28-29(23)24)32-15-17-9-6-8-16(2)14-17/h4-6,8-10,13-14,23H,3,7,11-12,15H2,1-2H3,(H,26,27,28)/t23-/m1/s1
• InChIKey: WSGBRJIXRZQUHN-HSZRJFAPSA-N
• XLogP: 5.30
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136793378) is (9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3cccc(C)c3)nn21.

What is the InChIKey of (9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is WSGBRJIXRZQUHN-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-3-31-21-13-5-4-10-18(21)23-22-19(11-7-12-20(22)30)26-24-27-25(28-29(23)24)32-15-17-9-6-8-16(2)14-17/h4-6,8-10,13-14,23H,3,7,11-12,15H2,1-2H3,(H,26,27,28)/t23-/m1/s1.

What are the key properties of (9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 446.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(2-ethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136793378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).