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

C22H21ClN4O2S — CID 46304169

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

N-(3-chloro-4-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 46304169) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• PubChem CID: 46304169
• Molecular Formula: C22H21ClN4O2S
• Molecular Weight: 440.96 g/mol
• Exact Mass: 440.11
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• SMILES: COc1ccc(NC(=O)CCSc2nnc3cc(C)c4cccc(C)c4n23)cc1Cl
• InChI: InChI=1S/C22H21ClN4O2S/c1-13-5-4-6-16-14(2)11-19-25-26-22(27(19)21(13)16)30-10-9-20(28)24-15-7-8-18(29-3)17(23)12-15/h4-8,11-12H,9-10H2,1-3H3,(H,24,28)
• InChIKey: KXTMYSNWCJPJNF-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.96
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 46304169) is N-(3-chloro-4-methoxyphenyl)-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-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is COc1ccc(NC(=O)CCSc2nnc3cc(C)c4cccc(C)c4n23)cc1Cl.

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

The InChIKey is KXTMYSNWCJPJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-13-5-4-6-16-14(2)11-19-25-26-22(27(19)21(13)16)30-10-9-20(28)24-15-7-8-18(29-3)17(23)12-15/h4-8,11-12H,9-10H2,1-3H3,(H,24,28).

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

N-(3-chloro-4-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 440.96 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 46304169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).