N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C22H21BrN4O2S — CID 112776187

About N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 112776187) has the molecular formula C22H21BrN4O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• PubChem CID: 112776187
• Molecular Formula: C22H21BrN4O2S
• Molecular Weight: 485.41 g/mol
• Exact Mass: 484.06
• IUPAC Name: N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• SMILES: COc1ccc2c(C)cc3nnc(SCC(=O)NC(C)c4ccc(Br)cc4)n3c2c1
• InChI: InChI=1S/C22H21BrN4O2S/c1-13-10-20-25-26-22(27(20)19-11-17(29-3)8-9-18(13)19)30-12-21(28)24-14(2)15-4-6-16(23)7-5-15/h4-11,14H,12H2,1-3H3,(H,24,28)
• InChIKey: CUDFTQFOMGPTJC-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.41
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 112776187) is N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is COc1ccc2c(C)cc3nnc(SCC(=O)NC(C)c4ccc(Br)cc4)n3c2c1.

What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The InChIKey is CUDFTQFOMGPTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2S/c1-13-10-20-25-26-22(27(20)19-11-17(29-3)8-9-18(13)19)30-12-21(28)24-14(2)15-4-6-16(23)7-5-15/h4-11,14H,12H2,1-3H3,(H,24,28).

What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 485.41 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-bromophenyl)ethyl]-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 112776187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).