2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide

C19H15BrCl2N4O2S — CID 137071028

About 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide

2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide (PubChem CID 137071028) has the molecular formula C19H15BrCl2N4O2S and a molecular weight of 514.23 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
• PubChem CID: 137071028
• Molecular Formula: C19H15BrCl2N4O2S
• Molecular Weight: 514.23 g/mol
• Exact Mass: 511.95
• IUPAC Name: 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1cc(Br)ccc1O
• InChI: InChI=1S/C19H15BrCl2N4O2S/c1-2-8-26-18(12-9-11(20)6-7-15(12)27)24-25-19(26)29-10-16(28)23-17-13(21)4-3-5-14(17)22/h2-7,9,27H,1,8,10H2,(H,23,28)
• InChIKey: DKFIMOFAXHKJJK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.23
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
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 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?

The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide (CID 137071028) is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?

The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide is C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1cc(Br)ccc1O.

What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?

The InChIKey is DKFIMOFAXHKJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrCl2N4O2S/c1-2-8-26-18(12-9-11(20)6-7-15(12)27)24-25-19(26)29-10-16(28)23-17-13(21)4-3-5-14(17)22/h2-7,9,27H,1,8,10H2,(H,23,28).

What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide?

2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 514.23 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 137071028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).