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

C19H15BrCl2N4OS — CID 39855442

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

N-(4-bromophenyl)-2-[[5-(3,5-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 39855442) has the molecular formula C19H15BrCl2N4OS and a molecular weight of 498.23 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[5-(3,5-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[[5-(3,5-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 39855442
• Molecular Formula: C19H15BrCl2N4OS
• Molecular Weight: 498.23 g/mol
• Exact Mass: 495.95
• IUPAC Name: N-(4-bromophenyl)-2-[[5-(3,5-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C19H15BrCl2N4OS/c1-2-7-26-18(12-8-14(21)10-15(22)9-12)24-25-19(26)28-11-17(27)23-16-5-3-13(20)4-6-16/h2-6,8-10H,1,7,11H2,(H,23,27)
• InChIKey: KMSDVAMNTRMVOJ-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 N-(4-bromophenyl)-2-[[5-(3,5-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[[5-(3,5-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 39855442) is N-(4-bromophenyl)-2-[[5-(3,5-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[[5-(3,5-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc(Cl)cc(Cl)c1.

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

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

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

N-(4-bromophenyl)-2-[[5-(3,5-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]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 N-(4-bromophenyl)-2-[[5-(3,5-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 39855442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).