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

C24H24N4OS — CID 135609789

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

9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135609789) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135609789
• Molecular Formula: C24H24N4OS
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.17
• IUPAC Name: 9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4C)nn32)cc1
• InChI: InChI=1S/C24H24N4OS/c1-15-10-12-17(13-11-15)22-21-19(8-5-9-20(21)29)25-23-26-24(27-28(22)23)30-14-18-7-4-3-6-16(18)2/h3-4,6-7,10-13,22H,5,8-9,14H2,1-2H3,(H,25,26,27)
• InChIKey: VWNAMPBLITWVJO-UHFFFAOYSA-N
• XLogP: 5.21
• 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	416.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135609789) is 9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4C)nn32)cc1.

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

The InChIKey is VWNAMPBLITWVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-15-10-12-17(13-11-15)22-21-19(8-5-9-20(21)29)25-23-26-24(27-28(22)23)30-14-18-7-4-3-6-16(18)2/h3-4,6-7,10-13,22H,5,8-9,14H2,1-2H3,(H,25,26,27).

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

9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 416.55 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135609789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).