N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H30N4O2S — CID 3897007

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

N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3897007) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3897007
• Molecular Formula: C25H30N4O2S
• Molecular Weight: 450.61 g/mol
• Exact Mass: 450.21
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C
• InChI: InChI=1S/C25H30N4O2S/c1-5-15-29-23(8-6-7-20-10-12-21(31-4)13-11-20)27-28-25(29)32-17-24(30)26-22-14-9-18(2)16-19(22)3/h5,9-14,16H,1,6-8,15,17H2,2-4H3,(H,26,30)
• InChIKey: MXMXDYUYANMHDW-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.61
LogP ≤ 5	5.00
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 N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3897007) is N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C.

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

The InChIKey is MXMXDYUYANMHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-5-15-29-23(8-6-7-20-10-12-21(31-4)13-11-20)27-28-25(29)32-17-24(30)26-22-14-9-18(2)16-19(22)3/h5,9-14,16H,1,6-8,15,17H2,2-4H3,(H,26,30).

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

N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 450.61 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3897007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).