2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide

C24H25ClN4OS — CID 4195448

About 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide

2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide (PubChem CID 4195448) has the molecular formula C24H25ClN4OS and a molecular weight of 453.01 g/mol. Its IUPAC name is 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide
• PubChem CID: 4195448
• Molecular Formula: C24H25ClN4OS
• Molecular Weight: 453.01 g/mol
• Exact Mass: 452.14
• IUPAC Name: 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide
• SMILES: CCc1cccc(CC)c1NC(=O)C(C)Sc1nnc2cc(C)c3cc(Cl)ccc3n12
• InChI: InChI=1S/C24H25ClN4OS/c1-5-16-8-7-9-17(6-2)22(16)26-23(30)15(4)31-24-28-27-21-12-14(3)19-13-18(25)10-11-20(19)29(21)24/h7-13,15H,5-6H2,1-4H3,(H,26,30)
• InChIKey: YFCWHJKFRALJQB-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.01
LogP ≤ 5	6.09
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-(2,6-diethylphenyl)propanamide?

The IUPAC name of 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide (CID 4195448) is 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide.

What is the SMILES notation for 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide?

The canonical SMILES for 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide is CCc1cccc(CC)c1NC(=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-(2,6-diethylphenyl)propanamide?

The InChIKey is YFCWHJKFRALJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4OS/c1-5-16-8-7-9-17(6-2)22(16)26-23(30)15(4)31-24-28-27-21-12-14(3)19-13-18(25)10-11-20(19)29(21)24/h7-13,15H,5-6H2,1-4H3,(H,26,30).

What are the key properties of 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide?

2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide has a molecular weight of 453.01 g/mol, XLogP of 6.09, 6 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-(2,6-diethylphenyl)propanamide is sourced from PubChem (CID 4195448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).