N-(3-bromo-4-chlorophenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H22BrClN4O2S — CID 25246992

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

N-(3-bromo-4-chlorophenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 25246992) has the molecular formula C25H22BrClN4O2S and a molecular weight of 557.90 g/mol. Its IUPAC name is N-(3-bromo-4-chlorophenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-bromo-4-chlorophenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 25246992
• Molecular Formula: C25H22BrClN4O2S
• Molecular Weight: 557.90 g/mol
• Exact Mass: 556.03
• IUPAC Name: N-(3-bromo-4-chlorophenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(Cl)c(Br)c1
• InChI: InChI=1S/C25H22BrClN4O2S/c1-3-12-31-23(14-33-22-11-8-17-6-4-5-7-19(17)16(22)2)29-30-25(31)34-15-24(32)28-18-9-10-21(27)20(26)13-18/h3-11,13H,1,12,14-15H2,2H3,(H,28,32)
• InChIKey: INWKZLVDZMFHKR-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.90
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
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 N-(3-bromo-4-chlorophenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-bromo-4-chlorophenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 25246992) is N-(3-bromo-4-chlorophenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-bromo-4-chlorophenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1ccc(Cl)c(Br)c1.

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

The InChIKey is INWKZLVDZMFHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN4O2S/c1-3-12-31-23(14-33-22-11-8-17-6-4-5-7-19(17)16(22)2)29-30-25(31)34-15-24(32)28-18-9-10-21(27)20(26)13-18/h3-11,13H,1,12,14-15H2,2H3,(H,28,32).

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

N-(3-bromo-4-chlorophenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 557.90 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromo-4-chlorophenyl)-2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 25246992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).