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

C26H21BrN4O3S — CID 137130277

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

N-(2-benzoylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 137130277) has the molecular formula C26H21BrN4O3S and a molecular weight of 549.45 g/mol. Its IUPAC name is N-(2-benzoylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-benzoylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 137130277
• Molecular Formula: C26H21BrN4O3S
• Molecular Weight: 549.45 g/mol
• Exact Mass: 548.05
• IUPAC Name: N-(2-benzoylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1cc(Br)ccc1O
• InChI: InChI=1S/C26H21BrN4O3S/c1-2-14-31-25(20-15-18(27)12-13-22(20)32)29-30-26(31)35-16-23(33)28-21-11-7-6-10-19(21)24(34)17-8-4-3-5-9-17/h2-13,15,32H,1,14,16H2,(H,28,33)
• InChIKey: YRZYMDPVFTYRMZ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-benzoylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 137130277) is N-(2-benzoylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-benzoylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1cc(Br)ccc1O.

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

The InChIKey is YRZYMDPVFTYRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O3S/c1-2-14-31-25(20-15-18(27)12-13-22(20)32)29-30-26(31)35-16-23(33)28-21-11-7-6-10-19(21)24(34)17-8-4-3-5-9-17/h2-13,15,32H,1,14,16H2,(H,28,33).

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

N-(2-benzoylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 549.45 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzoylphenyl)-2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 137130277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).