6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C21H24N6O3 — CID 135400228

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C/c3ccc(N(C)C)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C21H24N6O3/c1-27(2)16-8-5-14(6-9-16)13-22-25-21-23-20(28)17(24-26-21)11-15-7-10-18(29-3)19(12-15)30-4/h5-10,12-13H,11H2,1-4H3,(H2,23,25,26,28)/b22-13+
InChIKeyISHRDMBEQOQSON-LPYMAVHISA-N
MW408.46 g/mol
LogP2.28
Rot. Bonds8

About 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135400228) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135400228
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C/c3ccc(N(C)C)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C21H24N6O3/c1-27(2)16-8-5-14(6-9-16)13-22-25-21-23-20(28)17(24-26-21)11-15-7-10-18(29-3)19(12-15)30-4/h5-10,12-13H,11H2,1-4H3,(H2,23,25,26,28)/b22-13+
InChIKeyISHRDMBEQOQSON-LPYMAVHISA-N
XLogP2.28
TPSA104.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135484238
6-benzyl-3-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526872
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135421191
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135421222
4-(diethylamino)-N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 9647003
N'-{(E)-[4-(diethylamino)phenyl]methylidene}-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 6882944
6-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-4,5-dihydropyridazin-3-one
CID 51039184
6-(4-(3,4-Dimethoxybenzylamino)phenyl)-4,5-dihydropyridazin-3(2h)-one
CID 76322911
6-(3,4-Dimethoxybenzyl)-3-[(4-fluorophenyl)amino]-1,2,4-triazin-5-ol
CID 135652518
6-(2-((3,4-Dimethoxybenzylidene)amino)PH)-5-hydroxy-1,2,4-triazine-3(4H)-thione
CID 2320080
6-(2-((2,3-Dimethoxybenzylidene)amino)PH)-5-hydroxy-1,2,4-triazine-3(4H)-thione
CID 2320091
3-{1-[3-(4-Methoxyphenyl)propanoyl]piperidin-4-YL}-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890676

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135400228) is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(N/N=C/c3ccc(N(C)C)cc3)[nH]c2=O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is ISHRDMBEQOQSON-LPYMAVHISA-N. The full InChI is InChI=1S/C21H24N6O3/c1-27(2)16-8-5-14(6-9-16)13-22-25-21-23-20(28)17(24-26-21)11-15-7-10-18(29-3)19(12-15)30-4/h5-10,12-13H,11H2,1-4H3,(H2,23,25,26,28)/b22-13+.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 408.46 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135400228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).