1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C19H22N4OS — CID 1374089

About 1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 1374089) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
• PubChem CID: 1374089
• Molecular Formula: C19H22N4OS
• Molecular Weight: 354.48 g/mol
• Exact Mass: 354.15
• IUPAC Name: 1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
• SMILES: Cc1cc2cc(C)c3nnc(SCC(=O)N4CCCC4)n3c2cc1C
• InChI: InChI=1S/C19H22N4OS/c1-12-8-15-9-14(3)18-20-21-19(23(18)16(15)10-13(12)2)25-11-17(24)22-6-4-5-7-22/h8-10H,4-7,11H2,1-3H3
• InChIKey: XJHYKVCIGMUDBG-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 50.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.48
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The IUPAC name of 1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 1374089) is 1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The canonical SMILES for 1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is Cc1cc2cc(C)c3nnc(SCC(=O)N4CCCC4)n3c2cc1C.

What is the InChIKey of 1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

The InChIKey is XJHYKVCIGMUDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-12-8-15-9-14(3)18-20-21-19(23(18)16(15)10-13(12)2)25-11-17(24)22-6-4-5-7-22/h8-10H,4-7,11H2,1-3H3.

What are the key properties of 1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?

1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 354.48 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 1374089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).