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

C20H22N8O3 — CID 135939443

IUPAC4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol
SMILESCCN(CC)c1nc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H22N8O3/c1-3-27(4-2)20-24-18(22-15-8-6-5-7-9-15)23-19(25-20)26-21-13-14-10-11-17(29)16(12-14)28(30)31/h5-13,29H,3-4H2,1-2H3,(H2,22,23,24,25,26)/b21-13+
InChIKeyPDVOAFIEXJQDIY-FYJGNVAPSA-N
MW422.45 g/mol
LogP3.52
Rot. Bonds9

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

4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol (PubChem CID 135939443) has the molecular formula C20H22N8O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol
PubChem CID135939443
Molecular FormulaC20H22N8O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol
SMILESCCN(CC)c1nc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H22N8O3/c1-3-27(4-2)20-24-18(22-15-8-6-5-7-9-15)23-19(25-20)26-21-13-14-10-11-17(29)16(12-14)28(30)31/h5-13,29H,3-4H2,1-2H3,(H2,22,23,24,25,26)/b21-13+
InChIKeyPDVOAFIEXJQDIY-FYJGNVAPSA-N
XLogP3.52
TPSA141.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol?
The IUPAC name of 4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol (CID 135939443) is 4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol.
What is the SMILES notation for 4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol?
The canonical SMILES for 4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol is CCN(CC)c1nc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)nc(Nc2ccccc2)n1.
What is the InChIKey of 4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol?
The InChIKey is PDVOAFIEXJQDIY-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H22N8O3/c1-3-27(4-2)20-24-18(22-15-8-6-5-7-9-15)23-19(25-20)26-21-13-14-10-11-17(29)16(12-14)28(30)31/h5-13,29H,3-4H2,1-2H3,(H2,22,23,24,25,26)/b21-13+.
What are the key properties of 4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol?
4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol has a molecular weight of 422.45 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-nitrophenol is sourced from PubChem (CID 135939443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).