2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide

C23H25ClN4OS2 — CID 126369130

About 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide

2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 126369130) has the molecular formula C23H25ClN4OS2 and a molecular weight of 473.07 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
• PubChem CID: 126369130
• Molecular Formula: C23H25ClN4OS2
• Molecular Weight: 473.07 g/mol
• Exact Mass: 472.12
• IUPAC Name: 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
• SMILES: C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1
• InChI: InChI=1S/C23H25ClN4OS2/c1-3-13-28-21(15-30-14-18-5-9-19(24)10-6-18)26-27-23(28)31-16-22(29)25-20-11-7-17(4-2)8-12-20/h3,5-12H,1,4,13-16H2,2H3,(H,25,29)
• InChIKey: WLBHEJPVEHBQJZ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.07
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?

The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 126369130) is 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?

The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1.

What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?

The InChIKey is WLBHEJPVEHBQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS2/c1-3-13-28-21(15-30-14-18-5-9-19(24)10-6-18)26-27-23(28)31-16-22(29)25-20-11-7-17(4-2)8-12-20/h3,5-12H,1,4,13-16H2,2H3,(H,25,29).

What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?

2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 473.07 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126369130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).