(2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide

C28H29ClN4O2S — CID 2490370

About (2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide

(2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 2490370) has the molecular formula C28H29ClN4O2S and a molecular weight of 521.09 g/mol. Its IUPAC name is (2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
• PubChem CID: 2490370
• Molecular Formula: C28H29ClN4O2S
• Molecular Weight: 521.09 g/mol
• Exact Mass: 520.17
• IUPAC Name: (2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
• SMILES: CCOCCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C28H29ClN4O2S/c1-4-35-17-16-33-26(22-12-14-23(29)15-13-22)31-32-28(33)36-25(21-8-6-5-7-9-21)27(34)30-24-18-19(2)10-11-20(24)3/h5-15,18,25H,4,16-17H2,1-3H3,(H,30,34)/t25-/m0/s1
• InChIKey: UBWZYJUKRQQOJJ-VWLOTQADSA-N
• XLogP: 6.72
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.09
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?

The IUPAC name of (2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide (CID 2490370) is (2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide.

What is the SMILES notation for (2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?

The canonical SMILES for (2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is CCOCCn1c(S[C@H](C(=O)Nc2cc(C)ccc2C)c2ccccc2)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of (2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?

The InChIKey is UBWZYJUKRQQOJJ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29ClN4O2S/c1-4-35-17-16-33-26(22-12-14-23(29)15-13-22)31-32-28(33)36-25(21-8-6-5-7-9-21)27(34)30-24-18-19(2)10-11-20(24)3/h5-15,18,25H,4,16-17H2,1-3H3,(H,30,34)/t25-/m0/s1.

What are the key properties of (2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide?

(2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 521.09 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(4-chlorophenyl)-4-(2-ethoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 2490370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).