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

C23H26ClN5OS — CID 41422477

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

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (PubChem CID 41422477) has the molecular formula C23H26ClN5OS and a molecular weight of 456.02 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
• PubChem CID: 41422477
• Molecular Formula: C23H26ClN5OS
• Molecular Weight: 456.02 g/mol
• Exact Mass: 455.15
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C23H26ClN5OS/c1-3-15-29-22(18-10-12-19(24)13-11-18)26-27-23(29)31-17-21(30)25-14-7-16-28(2)20-8-5-4-6-9-20/h3-6,8-13H,1,7,14-17H2,2H3,(H,25,30)
• InChIKey: OMTJCULCAKFIAW-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.02
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (CID 41422477) is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide is C=CCn1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1-c1ccc(Cl)cc1.

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

The InChIKey is OMTJCULCAKFIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5OS/c1-3-15-29-22(18-10-12-19(24)13-11-18)26-27-23(29)31-17-21(30)25-14-7-16-28(2)20-8-5-4-6-9-20/h3-6,8-13H,1,7,14-17H2,2H3,(H,25,30).

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

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide has a molecular weight of 456.02 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide is sourced from PubChem (CID 41422477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).