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

C21H18F2N4O2S — CID 16567171

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

N-(2,4-difluorophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 16567171) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• PubChem CID: 16567171
• Molecular Formula: C21H18F2N4O2S
• Molecular Weight: 428.46 g/mol
• Exact Mass: 428.11
• IUPAC Name: N-(2,4-difluorophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• SMILES: COc1ccc2c(C)cc3nnc(SC(C)C(=O)Nc4ccc(F)cc4F)n3c2c1
• InChI: InChI=1S/C21H18F2N4O2S/c1-11-8-19-25-26-21(27(19)18-10-14(29-3)5-6-15(11)18)30-12(2)20(28)24-17-7-4-13(22)9-16(17)23/h4-10,12H,1-3H3,(H,24,28)
• InChIKey: GIZDEUNVACRRTM-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.46
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2,4-difluorophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 16567171) is N-(2,4-difluorophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-(2,4-difluorophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is COc1ccc2c(C)cc3nnc(SC(C)C(=O)Nc4ccc(F)cc4F)n3c2c1.

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

The InChIKey is GIZDEUNVACRRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-11-8-19-25-26-21(27(19)18-10-14(29-3)5-6-15(11)18)30-12(2)20(28)24-17-7-4-13(22)9-16(17)23/h4-10,12H,1-3H3,(H,24,28).

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

N-(2,4-difluorophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 428.46 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 16567171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).