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

C21H19BrCl2N4OS — CID 21378492

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

N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21378492) has the molecular formula C21H19BrCl2N4OS and a molecular weight of 526.29 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 21378492
• Molecular Formula: C21H19BrCl2N4OS
• Molecular Weight: 526.29 g/mol
• Exact Mass: 523.98
• IUPAC Name: N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H19BrCl2N4OS/c1-4-7-28-20(15-6-5-14(23)10-17(15)24)26-27-21(28)30-11-19(29)25-18-9-13(3)12(2)8-16(18)22/h4-6,8-10H,1,7,11H2,2-3H3,(H,25,29)
• InChIKey: WHEALCFRMAPJFG-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.29
LogP ≤ 5	6.55
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-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21378492) is N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccc(Cl)cc1Cl.

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

The InChIKey is WHEALCFRMAPJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N4OS/c1-4-7-28-20(15-6-5-14(23)10-17(15)24)26-27-21(28)30-11-19(29)25-18-9-13(3)12(2)8-16(18)22/h4-6,8-10H,1,7,11H2,2-3H3,(H,25,29).

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

N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 526.29 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21378492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).