2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide

C23H25ClN4O4S — CID 19634378

About 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 19634378) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• PubChem CID: 19634378
• Molecular Formula: C23H25ClN4O4S
• Molecular Weight: 489.00 g/mol
• Exact Mass: 488.13
• IUPAC Name: 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
• SMILES: C=CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C23H25ClN4O4S/c1-5-10-28-21(13-32-17-6-8-18(24)15(2)11-17)26-27-23(28)33-14-22(29)25-19-12-16(30-3)7-9-20(19)31-4/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,25,29)
• InChIKey: LVYRFFVQFYTVOO-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.00
LogP ≤ 5	4.75
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 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (CID 19634378) is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is C=CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1cc(OC)ccc1OC.

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

The InChIKey is LVYRFFVQFYTVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-5-10-28-21(13-32-17-6-8-18(24)15(2)11-17)26-27-23(28)33-14-22(29)25-19-12-16(30-3)7-9-20(19)31-4/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,25,29).

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

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 489.00 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 19634378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).