2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide

C21H19ClN4OS — CID 4195445

About 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide

2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide (PubChem CID 4195445) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide
• PubChem CID: 4195445
• Molecular Formula: C21H19ClN4OS
• Molecular Weight: 410.93 g/mol
• Exact Mass: 410.10
• IUPAC Name: 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide
• SMILES: Cc1ccccc1NC(=O)C(C)Sc1nnc2cc(C)c3cc(Cl)ccc3n12
• InChI: InChI=1S/C21H19ClN4OS/c1-12-6-4-5-7-17(12)23-20(27)14(3)28-21-25-24-19-10-13(2)16-11-15(22)8-9-18(16)26(19)21/h4-11,14H,1-3H3,(H,23,27)
• InChIKey: ZERXMLFQOTUOMT-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.93
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide?

The IUPAC name of 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide (CID 4195445) is 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide.

What is the SMILES notation for 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide?

The canonical SMILES for 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)C(C)Sc1nnc2cc(C)c3cc(Cl)ccc3n12.

What is the InChIKey of 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide?

The InChIKey is ZERXMLFQOTUOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c1-12-6-4-5-7-17(12)23-20(27)14(3)28-21-25-24-19-10-13(2)16-11-15(22)8-9-18(16)26(19)21/h4-11,14H,1-3H3,(H,23,27).

What are the key properties of 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide?

2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide has a molecular weight of 410.93 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 4195445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).