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

C24H22N8O4 — CID 18552485

IUPAC5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1O
InChIInChI=1S/C24H22N8O4/c1-36-21-12-7-17(13-20(21)33)15-26-31-24-29-22(25-14-16-5-3-2-4-6-16)28-23(30-24)27-18-8-10-19(11-9-18)32(34)35/h2-13,15,33H,14H2,1H3,(H3,25,27,28,29,30,31)/b26-15+
InChIKeyXOVAZLRKZBZBFQ-CVKSISIWSA-N
MW486.49 g/mol
LogP4.30
Rot. Bonds10

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

5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol (PubChem CID 18552485) has the molecular formula C24H22N8O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
PubChem CID18552485
Molecular FormulaC24H22N8O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1O
InChIInChI=1S/C24H22N8O4/c1-36-21-12-7-17(13-20(21)33)15-26-31-24-29-22(25-14-16-5-3-2-4-6-16)28-23(30-24)27-18-8-10-19(11-9-18)32(34)35/h2-13,15,33H,14H2,1H3,(H3,25,27,28,29,30,31)/b26-15+
InChIKeyXOVAZLRKZBZBFQ-CVKSISIWSA-N
XLogP4.30
TPSA159.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 4266617
4-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenol
CID 135479591
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3914765
4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135489944
4-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 2861744
5-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 6302561
2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol
CID 135411860
6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 3099892
2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135685495
4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4913580
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The IUPAC name of 5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol (CID 18552485) is 5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol is COc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1O.
What is the InChIKey of 5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The InChIKey is XOVAZLRKZBZBFQ-CVKSISIWSA-N. The full InChI is InChI=1S/C24H22N8O4/c1-36-21-12-7-17(13-20(21)33)15-26-31-24-29-22(25-14-16-5-3-2-4-6-16)28-23(30-24)27-18-8-10-19(11-9-18)32(34)35/h2-13,15,33H,14H2,1H3,(H3,25,27,28,29,30,31)/b26-15+.
What are the key properties of 5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol?
5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol has a molecular weight of 486.49 g/mol, XLogP of 4.30, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[[4-(benzylamino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol is sourced from PubChem (CID 18552485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).