N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H32N4O4S — CID 17306769

About N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17306769) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17306769
• Molecular Formula: C26H32N4O4S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.21
• IUPAC Name: N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1C(C)Oc1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H32N4O4S/c1-7-14-30-25(18(4)34-20-10-8-19(9-11-20)17(2)3)28-29-26(30)35-16-24(31)27-22-13-12-21(32-5)15-23(22)33-6/h7-13,15,17-18H,1,14,16H2,2-6H3,(H,27,31)
• InChIKey: DCFJJLOCVDBJTC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17306769) is N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1C(C)Oc1ccc(C(C)C)cc1.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is DCFJJLOCVDBJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-7-14-30-25(18(4)34-20-10-8-19(9-11-20)17(2)3)28-29-26(30)35-16-24(31)27-22-13-12-21(32-5)15-23(22)33-6/h7-13,15,17-18H,1,14,16H2,2-6H3,(H,27,31).

What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 496.63 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-2-[[5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17306769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).