2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H19ClN4OS — CID 17228136

About 2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 17228136) has the molecular formula C23H19ClN4OS and a molecular weight of 434.95 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 17228136
• Molecular Formula: C23H19ClN4OS
• Molecular Weight: 434.95 g/mol
• Exact Mass: 434.10
• IUPAC Name: 2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1ccc(C2CC(=O)c3cn4nc(SCc5cccc(Cl)c5)nc4nc3C2)cc1
• InChI: InChI=1S/C23H19ClN4OS/c1-14-5-7-16(8-6-14)17-10-20-19(21(29)11-17)12-28-22(25-20)26-23(27-28)30-13-15-3-2-4-18(24)9-15/h2-9,12,17H,10-11,13H2,1H3
• InChIKey: HBZQWNWJAUKKQN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 60.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.95
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 17228136) is 2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(C2CC(=O)c3cn4nc(SCc5cccc(Cl)c5)nc4nc3C2)cc1.

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

The InChIKey is HBZQWNWJAUKKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4OS/c1-14-5-7-16(8-6-14)17-10-20-19(21(29)11-17)12-28-22(25-20)26-23(27-28)30-13-15-3-2-4-18(24)9-15/h2-9,12,17H,10-11,13H2,1H3.

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

2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 434.95 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methylsulfanyl]-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 17228136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).