N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H19F2N5OS — CID 19727384

About N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19727384) has the molecular formula C26H19F2N5OS and a molecular weight of 487.54 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19727384
• Molecular Formula: C26H19F2N5OS
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.13
• IUPAC Name: N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc(-c2ccccc2)nc2ccccc12
• InChI: InChI=1S/C26H19F2N5OS/c1-33-25(31-32-26(33)35-15-24(34)30-22-12-11-17(27)13-20(22)28)19-14-23(16-7-3-2-4-8-16)29-21-10-6-5-9-18(19)21/h2-14H,15H2,1H3,(H,30,34)
• InChIKey: PIQFNRTUOHJAGN-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19727384) is N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc(-c2ccccc2)nc2ccccc12.

What is the InChIKey of N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is PIQFNRTUOHJAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5OS/c1-33-25(31-32-26(33)35-15-24(34)30-22-12-11-17(27)13-20(22)28)19-14-23(16-7-3-2-4-8-16)29-21-10-6-5-9-18(19)21/h2-14H,15H2,1H3,(H,30,34).

What are the key properties of N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,4-difluorophenyl)-2-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.54 g/mol, XLogP of 5.71, 6 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-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19727384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).