N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H24BrN5O2S — CID 6371756

About N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6371756) has the molecular formula C26H24BrN5O2S and a molecular weight of 550.48 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6371756
• Molecular Formula: C26H24BrN5O2S
• Molecular Weight: 550.48 g/mol
• Exact Mass: 549.08
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)N/N=C(/C)c3ccc(Br)cc3)nnc2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C26H24BrN5O2S/c1-17-4-6-20(7-5-17)25-30-31-26(32(25)22-12-14-23(34-3)15-13-22)35-16-24(33)29-28-18(2)19-8-10-21(27)11-9-19/h4-15H,16H2,1-3H3,(H,29,33)/b28-18-
• InChIKey: URXHODXLSONVKM-VEILYXNESA-N
• XLogP: 5.65
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.48
LogP ≤ 5	5.65
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-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6371756) is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)N/N=C(/C)c3ccc(Br)cc3)nnc2-c2ccc(C)cc2)cc1.

What is the InChIKey of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is URXHODXLSONVKM-VEILYXNESA-N. The full InChI is InChI=1S/C26H24BrN5O2S/c1-17-4-6-20(7-5-17)25-30-31-26(32(25)22-12-14-23(34-3)15-13-22)35-16-24(33)29-28-18(2)19-8-10-21(27)11-9-19/h4-15H,16H2,1-3H3,(H,29,33)/b28-18-.

What are the key properties of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 550.48 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6371756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).