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

C19H19N5O5 — CID 135517094

IUPAC3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3O)[nH]c2=O)cc1OC
InChIInChI=1S/C19H19N5O5/c1-28-16-6-3-11(8-17(16)29-2)7-14-18(27)21-19(24-22-14)23-20-10-12-4-5-13(25)9-15(12)26/h3-6,8-10,25-26H,7H2,1-2H3,(H2,21,23,24,27)/b20-10+
InChIKeyCMPAUHRNQHFETD-KEBDBYFISA-N
MW397.39 g/mol
LogP1.63
Rot. Bonds7

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

3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135517094) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is 3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135517094
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3O)[nH]c2=O)cc1OC
InChIInChI=1S/C19H19N5O5/c1-28-16-6-3-11(8-17(16)29-2)7-14-18(27)21-19(24-22-14)23-20-10-12-4-5-13(25)9-15(12)26/h3-6,8-10,25-26H,7H2,1-2H3,(H2,21,23,24,27)/b20-10+
InChIKeyCMPAUHRNQHFETD-KEBDBYFISA-N
XLogP1.63
TPSA141.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

3-[(2E)-2-butylidenehydrazinyl]-6-(3,4-dimethoxybenzyl)-1,2,4-triazin-5(2H)-one
CID 135400233
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-heptylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526886
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
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135517100
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135521447
3-(4-hydroxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 9582873
3-[(2E)-2-(4-bromobenzylidene)hydrazinyl]-6-(3,4-dimethoxybenzyl)-1,2,4-triazin-5(2H)-one
CID 135400231
3-(4-hydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 2796637
6-benzyl-3-[(2E)-2-(2,4-dihydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135479801

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135517094) is 3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(N/N=C/c3ccc(O)cc3O)[nH]c2=O)cc1OC.
What is the InChIKey of 3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is CMPAUHRNQHFETD-KEBDBYFISA-N. The full InChI is InChI=1S/C19H19N5O5/c1-28-16-6-3-11(8-17(16)29-2)7-14-18(27)21-19(24-22-14)23-20-10-12-4-5-13(25)9-15(12)26/h3-6,8-10,25-26H,7H2,1-2H3,(H2,21,23,24,27)/b20-10+.
What are the key properties of 3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 397.39 g/mol, XLogP of 1.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135517094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).