1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C28H26N4O2S — CID 4041603

About 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 4041603) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 4041603
• Molecular Formula: C28H26N4O2S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.18
• IUPAC Name: 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCc1ccc(C(=O)C(C)Sc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)cc1
• InChI: InChI=1S/C28H26N4O2S/c1-4-20-13-15-22(16-14-20)25(33)19(3)35-28-30-29-27-31(17-21-11-9-18(2)10-12-21)26(34)23-7-5-6-8-24(23)32(27)28/h5-16,19H,4,17H2,1-3H3
• InChIKey: NGQYJHBROWOUMC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 69.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 4041603) is 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

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

The canonical SMILES for 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCc1ccc(C(=O)C(C)Sc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)cc1.

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

The InChIKey is NGQYJHBROWOUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-4-20-13-15-22(16-14-20)25(33)19(3)35-28-30-29-27-31(17-21-11-9-18(2)10-12-21)26(34)23-7-5-6-8-24(23)32(27)28/h5-16,19H,4,17H2,1-3H3.

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

1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 482.61 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 4041603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).