2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide

C22H22N4OS — CID 46303826

About 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide

2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 46303826) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

• Compound Name: 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide
• PubChem CID: 46303826
• Molecular Formula: C22H22N4OS
• Molecular Weight: 390.51 g/mol
• Exact Mass: 390.15
• IUPAC Name: 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide
• SMILES: Cc1cc2nnc(SC(C)C(=O)NCCc3ccccc3)n2c2ccccc12
• InChI: InChI=1S/C22H22N4OS/c1-15-14-20-24-25-22(26(20)19-11-7-6-10-18(15)19)28-16(2)21(27)23-13-12-17-8-4-3-5-9-17/h3-11,14,16H,12-13H2,1-2H3,(H,23,27)
• InChIKey: RIBKQESYYWKIQP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.51
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide?

The IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide (CID 46303826) is 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide.

What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide?

The canonical SMILES for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide is Cc1cc2nnc(SC(C)C(=O)NCCc3ccccc3)n2c2ccccc12.

What is the InChIKey of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide?

The InChIKey is RIBKQESYYWKIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-15-14-20-24-25-22(26(20)19-11-7-6-10-18(15)19)28-16(2)21(27)23-13-12-17-8-4-3-5-9-17/h3-11,14,16H,12-13H2,1-2H3,(H,23,27).

What are the key properties of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide?

2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 390.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 46303826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).