4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide

C21H19ClN4O2S — CID 3969546

About 4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide

4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 3969546) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide
• PubChem CID: 3969546
• Molecular Formula: C21H19ClN4O2S
• Molecular Weight: 426.93 g/mol
• Exact Mass: 426.09
• IUPAC Name: 4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide
• SMILES: C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccccc1
• InChI: InChI=1S/C21H19ClN4O2S/c1-2-12-26-19(13-23-20(28)16-8-10-17(22)11-9-16)24-25-21(26)29-14-18(27)15-6-4-3-5-7-15/h2-11H,1,12-14H2,(H,23,28)
• InChIKey: YQHGIWOMEOLHEN-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.93
LogP ≤ 5	4.02
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 4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide?

The IUPAC name of 4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 3969546) is 4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide is C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccccc1.

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

The InChIKey is YQHGIWOMEOLHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-2-12-26-19(13-23-20(28)16-8-10-17(22)11-9-16)24-25-21(26)29-14-18(27)15-6-4-3-5-7-15/h2-11H,1,12-14H2,(H,23,28).

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

4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 426.93 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5-phenacylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 3969546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).