N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

C22H21ClN4OS — CID 46304155

About N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 46304155) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• PubChem CID: 46304155
• Molecular Formula: C22H21ClN4OS
• Molecular Weight: 424.96 g/mol
• Exact Mass: 424.11
• IUPAC Name: N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• SMILES: Cc1ccc(NC(=O)CCSc2nnc3cc(C)c4cccc(C)c4n23)cc1Cl
• InChI: InChI=1S/C22H21ClN4OS/c1-13-7-8-16(12-18(13)23)24-20(28)9-10-29-22-26-25-19-11-15(3)17-6-4-5-14(2)21(17)27(19)22/h4-8,11-12H,9-10H2,1-3H3,(H,24,28)
• InChIKey: WJFSPXIYFFQTCE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.96
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 46304155) is N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is Cc1ccc(NC(=O)CCSc2nnc3cc(C)c4cccc(C)c4n23)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The InChIKey is WJFSPXIYFFQTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-13-7-8-16(12-18(13)23)24-20(28)9-10-29-22-26-25-19-11-15(3)17-6-4-5-14(2)21(17)27(19)22/h4-8,11-12H,9-10H2,1-3H3,(H,24,28).

What are the key properties of N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 424.96 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 46304155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).