2-[[5-[3-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C22H25N5OS — CID 17303957

About 2-[[5-[3-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[5-[3-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 17303957) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 2-[[5-[3-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[3-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 17303957
• Molecular Formula: C22H25N5OS
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.18
• IUPAC Name: 2-[[5-[3-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cccc(N(C)C)c1
• InChI: InChI=1S/C22H25N5OS/c1-5-12-27-21(17-9-7-11-19(14-17)26(3)4)24-25-22(27)29-15-20(28)23-18-10-6-8-16(2)13-18/h5-11,13-14H,1,12,15H2,2-4H3,(H,23,28)
• InChIKey: WPQAJVXNLWDHPP-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	4.24
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-[3-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[[5-[3-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 17303957) is 2-[[5-[3-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[3-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cccc(N(C)C)c1.

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

The InChIKey is WPQAJVXNLWDHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-5-12-27-21(17-9-7-11-19(14-17)26(3)4)24-25-22(27)29-15-20(28)23-18-10-6-8-16(2)13-18/h5-11,13-14H,1,12,15H2,2-4H3,(H,23,28).

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

2-[[5-[3-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-(dimethylamino)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 17303957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).