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

C29H30BrN5O2S — CID 6868277

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

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6868277) has the molecular formula C29H30BrN5O2S and a molecular weight of 592.56 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6868277
• Molecular Formula: C29H30BrN5O2S
• Molecular Weight: 592.56 g/mol
• Exact Mass: 591.13
• IUPAC Name: N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)cc1Br
• InChI: InChI=1S/C29H30BrN5O2S/c1-19-6-13-23(14-7-19)35-27(21-9-11-22(12-10-21)29(2,3)4)33-34-28(35)38-18-26(36)32-31-17-20-8-15-25(37-5)24(30)16-20/h6-17H,18H2,1-5H3,(H,32,36)/b31-17+
• InChIKey: SNOBSBMOPBOJPG-KBVAKVRCSA-N
• XLogP: 6.55
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	6.55
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)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6868277) is N-[(E)-(3-bromo-4-methoxyphenyl)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-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)cc1Br.

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

The InChIKey is SNOBSBMOPBOJPG-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H30BrN5O2S/c1-19-6-13-23(14-7-19)35-27(21-9-11-22(12-10-21)29(2,3)4)33-34-28(35)38-18-26(36)32-31-17-20-8-15-25(37-5)24(30)16-20/h6-17H,18H2,1-5H3,(H,32,36)/b31-17+.

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

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 592.56 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6868277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).