2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide

C26H30Cl2N4O2S — CID 19213598

About 2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide

2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide (PubChem CID 19213598) has the molecular formula C26H30Cl2N4O2S and a molecular weight of 533.53 g/mol. Its IUPAC name is 2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
• PubChem CID: 19213598
• Molecular Formula: C26H30Cl2N4O2S
• Molecular Weight: 533.53 g/mol
• Exact Mass: 532.15
• IUPAC Name: 2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
• SMILES: C=CCn1c(CCCOc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H30Cl2N4O2S/c1-5-14-32-23(7-6-15-34-20-11-8-18(9-12-20)26(2,3)4)30-31-25(32)35-17-24(33)29-22-13-10-19(27)16-21(22)28/h5,8-13,16H,1,6-7,14-15,17H2,2-4H3,(H,29,33)
• InChIKey: GYIDCJPSPMNGNQ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?

The IUPAC name of 2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide (CID 19213598) is 2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?

The canonical SMILES for 2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide is C=CCn1c(CCCOc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?

The InChIKey is GYIDCJPSPMNGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O2S/c1-5-14-32-23(7-6-15-34-20-11-8-18(9-12-20)26(2,3)4)30-31-25(32)35-17-24(33)29-22-13-10-19(27)16-21(22)28/h5,8-13,16H,1,6-7,14-15,17H2,2-4H3,(H,29,33).

What are the key properties of 2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide?

2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide has a molecular weight of 533.53 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(4-tert-butylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide is sourced from PubChem (CID 19213598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).