N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C21H18N4O2S — CID 983878

About N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 983878) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• PubChem CID: 983878
• Molecular Formula: C21H18N4O2S
• Molecular Weight: 390.47 g/mol
• Exact Mass: 390.12
• IUPAC Name: N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)c1
• InChI: InChI=1S/C21H18N4O2S/c1-13-10-16-6-3-4-9-18(16)25-20(13)23-24-21(25)28-12-19(27)22-17-8-5-7-15(11-17)14(2)26/h3-11H,12H2,1-2H3,(H,22,27)
• InChIKey: PBWWYYVUSCIUJZ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 76.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.47
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 983878) is N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)c1.

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

The InChIKey is PBWWYYVUSCIUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-13-10-16-6-3-4-9-18(16)25-20(13)23-24-21(25)28-12-19(27)22-17-8-5-7-15(11-17)14(2)26/h3-11H,12H2,1-2H3,(H,22,27).

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

N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 983878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).