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

C22H22N8O2 — CID 136700611

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

2-[(Z)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol (PubChem CID 136700611) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[(Z)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-[(Z)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
• PubChem CID: 136700611
• Molecular Formula: C22H22N8O2
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.19
• IUPAC Name: 2-[(Z)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
• SMILES: COc1cccc(/C=N\Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1O
• InChI: InChI=1S/C22H22N8O2/c1-14-12-15(2)30(29-14)22-26-20(24-17-9-5-4-6-10-17)25-21(27-22)28-23-13-16-8-7-11-18(32-3)19(16)31/h4-13,31H,1-3H3,(H2,24,25,26,27,28)/b23-13-
• InChIKey: ZKKUAXMYCWXKSZ-QRVIBDJDSA-N
• XLogP: 3.58
• TPSA: 122.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	3.58
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 2-[(Z)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?

The IUPAC name of 2-[(Z)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol (CID 136700611) is 2-[(Z)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol.

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

The canonical SMILES for 2-[(Z)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol is COc1cccc(/C=N\Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1O.

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

The InChIKey is ZKKUAXMYCWXKSZ-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-14-12-15(2)30(29-14)22-26-20(24-17-9-5-4-6-10-17)25-21(27-22)28-23-13-16-8-7-11-18(32-3)19(16)31/h4-13,31H,1-3H3,(H2,24,25,26,27,28)/b23-13-.

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

2-[(Z)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol has a molecular weight of 430.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol is sourced from PubChem (CID 136700611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).