N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H21BrClN5O2S — CID 6863132

About N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6863132) has the molecular formula C25H21BrClN5O2S and a molecular weight of 570.90 g/mol. Its IUPAC name is N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6863132
• Molecular Formula: C25H21BrClN5O2S
• Molecular Weight: 570.90 g/mol
• Exact Mass: 569.03
• IUPAC Name: N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3Br)nnc2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C25H21BrClN5O2S/c1-2-34-21-13-11-20(12-14-21)32-24(17-7-9-19(27)10-8-17)30-31-25(32)35-16-23(33)29-28-15-18-5-3-4-6-22(18)26/h3-15H,2,16H2,1H3,(H,29,33)/b28-15+
• InChIKey: PVIOGAJVWVZVAK-RWPZCVJISA-N
• XLogP: 5.99
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.90
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6863132) is N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3Br)nnc2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is PVIOGAJVWVZVAK-RWPZCVJISA-N. The full InChI is InChI=1S/C25H21BrClN5O2S/c1-2-34-21-13-11-20(12-14-21)32-24(17-7-9-19(27)10-8-17)30-31-25(32)35-16-23(33)29-28-15-18-5-3-4-6-22(18)26/h3-15H,2,16H2,1H3,(H,29,33)/b28-15+.

What are the key properties of N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 570.90 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(2-bromophenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6863132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).