2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide

C19H15BrCl2N4OS — CID 19729499

About 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide

2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide (PubChem CID 19729499) has the molecular formula C19H15BrCl2N4OS and a molecular weight of 498.23 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
• PubChem CID: 19729499
• Molecular Formula: C19H15BrCl2N4OS
• Molecular Weight: 498.23 g/mol
• Exact Mass: 495.95
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(Br)cc1
• InChI: InChI=1S/C19H15BrCl2N4OS/c1-2-9-26-18(12-3-5-13(20)6-4-12)24-25-19(26)28-11-17(27)23-16-10-14(21)7-8-15(16)22/h2-8,10H,1,9,11H2,(H,23,27)
• InChIKey: WTFNCEXUXXWJPY-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.23
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide (CID 19729499) is 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide is C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(Br)cc1.

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

The InChIKey is WTFNCEXUXXWJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrCl2N4OS/c1-2-9-26-18(12-3-5-13(20)6-4-12)24-25-19(26)28-11-17(27)23-16-10-14(21)7-8-15(16)22/h2-8,10H,1,9,11H2,(H,23,27).

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

2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide has a molecular weight of 498.23 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide is sourced from PubChem (CID 19729499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).