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

C20H17ClN4OS — CID 46303914

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

N-(3-chlorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 46303914) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• PubChem CID: 46303914
• Molecular Formula: C20H17ClN4OS
• Molecular Weight: 396.90 g/mol
• Exact Mass: 396.08
• IUPAC Name: N-(3-chlorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• SMILES: Cc1cc2nnc(SCCC(=O)Nc3cccc(Cl)c3)n2c2ccccc12
• InChI: InChI=1S/C20H17ClN4OS/c1-13-11-18-23-24-20(25(18)17-8-3-2-7-16(13)17)27-10-9-19(26)22-15-6-4-5-14(21)12-15/h2-8,11-12H,9-10H2,1H3,(H,22,26)
• InChIKey: CLWVFBOQGROHPA-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.90
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-chlorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 46303914) is N-(3-chlorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(3-chlorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is Cc1cc2nnc(SCCC(=O)Nc3cccc(Cl)c3)n2c2ccccc12.

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

The InChIKey is CLWVFBOQGROHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-13-11-18-23-24-20(25(18)17-8-3-2-7-16(13)17)27-10-9-19(26)22-15-6-4-5-14(21)12-15/h2-8,11-12H,9-10H2,1H3,(H,22,26).

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

N-(3-chlorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 396.90 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 46303914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).