3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide

C23H25N5O2S — CID 3883717

About 3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide

3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide (PubChem CID 3883717) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
• PubChem CID: 3883717
• Molecular Formula: C23H25N5O2S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.17
• IUPAC Name: 3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
• SMILES: C=CCn1c(CCC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C23H25N5O2S/c1-3-15-28-20(13-14-21(29)24-18-7-5-4-6-8-18)26-27-23(28)31-16-22(30)25-19-11-9-17(2)10-12-19/h3-12H,1,13-16H2,2H3,(H,24,29)(H,25,30)
• InChIKey: JNQBXHUFWJJJPJ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	4.07
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 3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide?

The IUPAC name of 3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide (CID 3883717) is 3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide.

What is the SMILES notation for 3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide?

The canonical SMILES for 3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide is C=CCn1c(CCC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide?

The InChIKey is JNQBXHUFWJJJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-3-15-28-20(13-14-21(29)24-18-7-5-4-6-8-18)26-27-23(28)31-16-22(30)25-19-11-9-17(2)10-12-19/h3-12H,1,13-16H2,2H3,(H,24,29)(H,25,30).

What are the key properties of 3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide?

3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide has a molecular weight of 435.55 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-phenylpropanamide is sourced from PubChem (CID 3883717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).