2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone

C18H20N4O2S — CID 1153431

About 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone

2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 1153431) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone
• PubChem CID: 1153431
• Molecular Formula: C18H20N4O2S
• Molecular Weight: 356.45 g/mol
• Exact Mass: 356.13
• IUPAC Name: 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone
• SMILES: Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCOCC4)n3c2c1
• InChI: InChI=1S/C18H20N4O2S/c1-12-3-4-14-10-13(2)17-19-20-18(22(17)15(14)9-12)25-11-16(23)21-5-7-24-8-6-21/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: ZZCPMVSFVFZOLA-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.45
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone (CID 1153431) is 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone is Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCOCC4)n3c2c1.

What is the InChIKey of 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone?

The InChIKey is ZZCPMVSFVFZOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-12-3-4-14-10-13(2)17-19-20-18(22(17)15(14)9-12)25-11-16(23)21-5-7-24-8-6-21/h3-4,9-10H,5-8,11H2,1-2H3.

What are the key properties of 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone?

2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 356.45 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 1153431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).