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

C20H18BrClN4OS — CID 19729538

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

2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 19729538) has the molecular formula C20H18BrClN4OS and a molecular weight of 477.82 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
• PubChem CID: 19729538
• Molecular Formula: C20H18BrClN4OS
• Molecular Weight: 477.82 g/mol
• Exact Mass: 476.01
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1
• InChI: InChI=1S/C20H18BrClN4OS/c1-2-11-26-19(15-5-7-16(21)8-6-15)24-25-20(26)28-13-18(27)23-12-14-3-9-17(22)10-4-14/h2-10H,1,11-13H2,(H,23,27)
• InChIKey: FFOOPIPRFFLSRL-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.82
LogP ≤ 5	4.96
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-[(4-chlorophenyl)methyl]acetamide?

The IUPAC name of 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide (CID 19729538) is 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide is C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)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-[(4-chlorophenyl)methyl]acetamide?

The InChIKey is FFOOPIPRFFLSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4OS/c1-2-11-26-19(15-5-7-16(21)8-6-15)24-25-20(26)28-13-18(27)23-12-14-3-9-17(22)10-4-14/h2-10H,1,11-13H2,(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-[(4-chlorophenyl)methyl]acetamide?

2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 477.82 g/mol, XLogP of 4.96, 8 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-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 19729538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).