2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide

C26H25ClN4O2S — CID 112786208

About 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide (PubChem CID 112786208) has the molecular formula C26H25ClN4O2S and a molecular weight of 493.03 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
• PubChem CID: 112786208
• Molecular Formula: C26H25ClN4O2S
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.14
• IUPAC Name: 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
• SMILES: COc1ccc(Cl)cc1-c1nc(SCC(=O)NCCC(c2ccccc2)c2ccccc2)n[nH]1
• InChI: InChI=1S/C26H25ClN4O2S/c1-33-23-13-12-20(27)16-22(23)25-29-26(31-30-25)34-17-24(32)28-15-14-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,21H,14-15,17H2,1H3,(H,28,32)(H,29,30,31)
• InChIKey: JHQQSVYBCMIKPR-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide?

The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide (CID 112786208) is 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide.

What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide?

The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide is COc1ccc(Cl)cc1-c1nc(SCC(=O)NCCC(c2ccccc2)c2ccccc2)n[nH]1.

What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide?

The InChIKey is JHQQSVYBCMIKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2S/c1-33-23-13-12-20(27)16-22(23)25-29-26(31-30-25)34-17-24(32)28-15-14-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,21H,14-15,17H2,1H3,(H,28,32)(H,29,30,31).

What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide?

2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide has a molecular weight of 493.03 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide is sourced from PubChem (CID 112786208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).