N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide

C29H30N4O2S — CID 16568918

About N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide

N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide (PubChem CID 16568918) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
• PubChem CID: 16568918
• Molecular Formula: C29H30N4O2S
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.21
• IUPAC Name: N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
• SMILES: CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC(=O)Cc3ccccc3)n2Cc2ccccc2)cc1
• InChI: InChI=1S/C29H30N4O2S/c1-29(2,3)24-16-14-23(15-17-24)27-31-32-28(33(27)19-22-12-8-5-9-13-22)36-20-26(35)30-25(34)18-21-10-6-4-7-11-21/h4-17H,18-20H2,1-3H3,(H,30,34,35)
• InChIKey: DTYFCFWPIALBQP-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide?

The IUPAC name of N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide (CID 16568918) is N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide.

What is the SMILES notation for N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide?

The canonical SMILES for N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC(=O)Cc3ccccc3)n2Cc2ccccc2)cc1.

What is the InChIKey of N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide?

The InChIKey is DTYFCFWPIALBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-29(2,3)24-16-14-23(15-17-24)27-31-32-28(33(27)19-22-12-8-5-9-13-22)36-20-26(35)30-25(34)18-21-10-6-4-7-11-21/h4-17H,18-20H2,1-3H3,(H,30,34,35).

What are the key properties of N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide?

N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide has a molecular weight of 498.65 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide is sourced from PubChem (CID 16568918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).