N-[(E)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H28BrN5OS — CID 6869834

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

N-[(E)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6869834) has the molecular formula C28H28BrN5OS and a molecular weight of 562.54 g/mol. Its IUPAC name is N-[(E)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6869834
• Molecular Formula: C28H28BrN5OS
• Molecular Weight: 562.54 g/mol
• Exact Mass: 561.12
• IUPAC Name: N-[(E)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(Br)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C28H28BrN5OS/c1-19-8-14-24(15-9-19)34-26(21-10-12-22(13-11-21)28(2,3)4)32-33-27(34)36-18-25(35)31-30-17-20-6-5-7-23(29)16-20/h5-17H,18H2,1-4H3,(H,31,35)/b30-17+
• InChIKey: VDIHUHOUHQKCHI-OCSSWDANSA-N
• XLogP: 6.55
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6869834) is N-[(E)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)N/N=C/c3cccc(Br)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is VDIHUHOUHQKCHI-OCSSWDANSA-N. The full InChI is InChI=1S/C28H28BrN5OS/c1-19-8-14-24(15-9-19)34-26(21-10-12-22(13-11-21)28(2,3)4)32-33-27(34)36-18-25(35)31-30-17-20-6-5-7-23(29)16-20/h5-17H,18H2,1-4H3,(H,31,35)/b30-17+.

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

N-[(E)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 562.54 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6869834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).