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

C22H22N8O2 — CID 135490329

IUPAC2-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1
InChIInChI=1S/C22H22N8O2/c1-14-11-15(2)30(29-14)22-26-20(24-17-7-5-4-6-8-17)25-21(27-22)28-23-13-16-12-18(32-3)9-10-19(16)31/h4-13,31H,1-3H3,(H2,24,25,26,27,28)/b23-13+
InChIKeyOXCULTGVCIXFKL-YDZHTSKRSA-N
MW430.47 g/mol
LogP3.58
Rot. Bonds7

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

2-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-methoxyphenol (PubChem CID 135490329) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-methoxyphenol
PubChem CID135490329
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name2-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1
InChIInChI=1S/C22H22N8O2/c1-14-11-15(2)30(29-14)22-26-20(24-17-7-5-4-6-8-17)25-21(27-22)28-23-13-16-12-18(32-3)9-10-19(16)31/h4-13,31H,1-3H3,(H2,24,25,26,27,28)/b23-13+
InChIKeyOXCULTGVCIXFKL-YDZHTSKRSA-N
XLogP3.58
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-methoxyphenol?
The IUPAC name of 2-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-methoxyphenol (CID 135490329) is 2-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-methoxyphenol is COc1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1.
What is the InChIKey of 2-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-methoxyphenol?
The InChIKey is OXCULTGVCIXFKL-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-14-11-15(2)30(29-14)22-26-20(24-17-7-5-4-6-8-17)25-21(27-22)28-23-13-16-12-18(32-3)9-10-19(16)31/h4-13,31H,1-3H3,(H2,24,25,26,27,28)/b23-13+.
What are the key properties of 2-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-methoxyphenol?
2-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-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-[(E)-[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-methoxyphenol is sourced from PubChem (CID 135490329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).