4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol

C22H20Br2N8O2 — CID 136915692

About 4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol

4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol (PubChem CID 136915692) has the molecular formula C22H20Br2N8O2 and a molecular weight of 588.26 g/mol. Its IUPAC name is 4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
• PubChem CID: 136915692
• Molecular Formula: C22H20Br2N8O2
• Molecular Weight: 588.26 g/mol
• Exact Mass: 586.01
• IUPAC Name: 4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
• SMILES: COc1cc(Br)cc(/C=N\Nc2nc(Nc3ccc(Br)cc3)nc(-n3nc(C)cc3C)n2)c1O
• InChI: InChI=1S/C22H20Br2N8O2/c1-12-8-13(2)32(31-12)22-28-20(26-17-6-4-15(23)5-7-17)27-21(29-22)30-25-11-14-9-16(24)10-18(34-3)19(14)33/h4-11,33H,1-3H3,(H2,26,27,28,29,30)/b25-11-
• InChIKey: XAVGJKYQAPYWRF-GATIEOLUSA-N
• XLogP: 5.10
• TPSA: 122.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.26
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?

The IUPAC name of 4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol (CID 136915692) is 4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol.

What is the SMILES notation for 4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?

The canonical SMILES for 4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol is COc1cc(Br)cc(/C=N\Nc2nc(Nc3ccc(Br)cc3)nc(-n3nc(C)cc3C)n2)c1O.

What is the InChIKey of 4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?

The InChIKey is XAVGJKYQAPYWRF-GATIEOLUSA-N. The full InChI is InChI=1S/C22H20Br2N8O2/c1-12-8-13(2)32(31-12)22-28-20(26-17-6-4-15(23)5-7-17)27-21(29-22)30-25-11-14-9-16(24)10-18(34-3)19(14)33/h4-11,33H,1-3H3,(H2,26,27,28,29,30)/b25-11-.

What are the key properties of 4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?

4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol has a molecular weight of 588.26 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(Z)-[[4-(4-bromoanilino)-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol is sourced from PubChem (CID 136915692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).