2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide

C24H22FN5O2S — CID 1170278

About 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide

2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide (PubChem CID 1170278) has the molecular formula C24H22FN5O2S and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
• PubChem CID: 1170278
• Molecular Formula: C24H22FN5O2S
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.15
• IUPAC Name: 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide
• SMILES: Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2ccccc2O)cc1
• InChI: InChI=1S/C24H22FN5O2S/c1-16-6-12-19(13-7-16)30-22(14-26-18-10-8-17(25)9-11-18)28-29-24(30)33-15-23(32)27-20-4-2-3-5-21(20)31/h2-13,26,31H,14-15H2,1H3,(H,27,32)
• InChIKey: ASQLGLQLJYLFHD-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide (CID 1170278) is 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide is Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2ccccc2O)cc1.

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

The InChIKey is ASQLGLQLJYLFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2S/c1-16-6-12-19(13-7-16)30-22(14-26-18-10-8-17(25)9-11-18)28-29-24(30)33-15-23(32)27-20-4-2-3-5-21(20)31/h2-13,26,31H,14-15H2,1H3,(H,27,32).

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

2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide has a molecular weight of 463.54 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-hydroxyphenyl)acetamide is sourced from PubChem (CID 1170278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).