4-ethyl-1-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H20N6O3S — CID 55464772

About 4-ethyl-1-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-ethyl-1-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 55464772) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-ethyl-1-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-ethyl-1-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 55464772
• Molecular Formula: C22H20N6O3S
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.13
• IUPAC Name: 4-ethyl-1-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCn1c(=O)c2ccccc2n2c(CSc3nnc(COc4cccc(C)c4)o3)nnc12
• InChI: InChI=1S/C22H20N6O3S/c1-3-27-20(29)16-9-4-5-10-17(16)28-18(23-25-21(27)28)13-32-22-26-24-19(31-22)12-30-15-8-6-7-14(2)11-15/h4-11H,3,12-13H2,1-2H3
• InChIKey: XWVQVAGTBVUDFZ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 100.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-ethyl-1-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 55464772) is 4-ethyl-1-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

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

The canonical SMILES for 4-ethyl-1-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(CSc3nnc(COc4cccc(C)c4)o3)nnc12.

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

The InChIKey is XWVQVAGTBVUDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-3-27-20(29)16-9-4-5-10-17(16)28-18(23-25-21(27)28)13-32-22-26-24-19(31-22)12-30-15-8-6-7-14(2)11-15/h4-11H,3,12-13H2,1-2H3.

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

4-ethyl-1-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 448.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-1-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 55464772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).