2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C22H20BrClN8O — CID 5203294

About 2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 5203294) has the molecular formula C22H20BrClN8O and a molecular weight of 527.81 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 5203294
• Molecular Formula: C22H20BrClN8O
• Molecular Weight: 527.81 g/mol
• Exact Mass: 526.06
• IUPAC Name: 2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: Cc1ccc(Nc2nc(NN=Cc3cc(Cl)cc(Br)c3O)nc(-n3nc(C)cc3C)n2)cc1
• InChI: InChI=1S/C22H20BrClN8O/c1-12-4-6-17(7-5-12)26-20-27-21(29-22(28-20)32-14(3)8-13(2)31-32)30-25-11-15-9-16(24)10-18(23)19(15)33/h4-11,33H,1-3H3,(H2,26,27,28,29,30)
• InChIKey: OMCMZKAGSHWPPL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 113.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.81
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 5203294) is 2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is Cc1ccc(Nc2nc(NN=Cc3cc(Cl)cc(Br)c3O)nc(-n3nc(C)cc3C)n2)cc1.

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

The InChIKey is OMCMZKAGSHWPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN8O/c1-12-4-6-17(7-5-12)26-20-27-21(29-22(28-20)32-14(3)8-13(2)31-32)30-25-11-15-9-16(24)10-18(23)19(15)33/h4-11,33H,1-3H3,(H2,26,27,28,29,30).

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

2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 527.81 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-chloro-6-[[[4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 5203294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).