1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H16N6O2S — CID 55308367

About 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55308367) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 55308367
• Molecular Formula: C20H16N6O2S
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.11
• IUPAC Name: 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: Cc1ccc(-n2c(=O)c3ccccc3n3c(SCc4nnc(C)o4)nnc23)cc1
• InChI: InChI=1S/C20H16N6O2S/c1-12-7-9-14(10-8-12)25-18(27)15-5-3-4-6-16(15)26-19(25)23-24-20(26)29-11-17-22-21-13(2)28-17/h3-10H,11H2,1-2H3
• InChIKey: XZTMJCWHUSBUCZ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 91.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55308367) is 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(-n2c(=O)c3ccccc3n3c(SCc4nnc(C)o4)nnc23)cc1.

What is the InChIKey of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is XZTMJCWHUSBUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-12-7-9-14(10-8-12)25-18(27)15-5-3-4-6-16(15)26-19(25)23-24-20(26)29-11-17-22-21-13(2)28-17/h3-10H,11H2,1-2H3.

What are the key properties of 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 404.46 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55308367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).