2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide

C25H24N4O2S — CID 112777015

About 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide (PubChem CID 112777015) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide
• PubChem CID: 112777015
• Molecular Formula: C25H24N4O2S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.16
• IUPAC Name: 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide
• SMILES: CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C25H24N4O2S/c1-2-29-23(16-19-10-5-3-6-11-19)27-28-25(29)32-18-24(30)26-20-12-9-15-22(17-20)31-21-13-7-4-8-14-21/h3-15,17H,2,16,18H2,1H3,(H,26,30)
• InChIKey: JBLIRYKZUQYGDU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide?

The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide (CID 112777015) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide.

What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide?

The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide is CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(Oc2ccccc2)c1.

What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide?

The InChIKey is JBLIRYKZUQYGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-2-29-23(16-19-10-5-3-6-11-19)27-28-25(29)32-18-24(30)26-20-12-9-15-22(17-20)31-21-13-7-4-8-14-21/h3-15,17H,2,16,18H2,1H3,(H,26,30).

What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide?

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide has a molecular weight of 444.56 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide is sourced from PubChem (CID 112777015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).