2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

C23H27N5OS — CID 4637714

About 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide

2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 4637714) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• PubChem CID: 4637714
• Molecular Formula: C23H27N5OS
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.19
• IUPAC Name: 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• SMILES: C=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C23H27N5OS/c1-5-13-28-20(14-24-22-17(3)10-8-11-18(22)4)26-27-23(28)30-15-21(29)25-19-12-7-6-9-16(19)2/h5-12,24H,1,13-15H2,2-4H3,(H,25,29)
• InChIKey: QHXGETZDHJJODB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
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-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 4637714) is 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is C=CCn1c(CNc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?

The InChIKey is QHXGETZDHJJODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-5-13-28-20(14-24-22-17(3)10-8-11-18(22)4)26-27-23(28)30-15-21(29)25-19-12-7-6-9-16(19)2/h5-12,24H,1,13-15H2,2-4H3,(H,25,29).

What are the key properties of 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?

2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 421.57 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 4637714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).