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

C19H19N5O4 — CID 135517100

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C/c3ccccc3O)[nH]c2=O)cc1OC
InChIInChI=1S/C19H19N5O4/c1-27-16-8-7-12(10-17(16)28-2)9-14-18(26)21-19(24-22-14)23-20-11-13-5-3-4-6-15(13)25/h3-8,10-11,25H,9H2,1-2H3,(H2,21,23,24,26)/b20-11+
InChIKeyHNDKVDKUPQTCKF-RGVLZGJSSA-N
MW381.39 g/mol
LogP1.92
Rot. Bonds7

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

6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135517100) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135517100
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C/c3ccccc3O)[nH]c2=O)cc1OC
InChIInChI=1S/C19H19N5O4/c1-27-16-8-7-12(10-17(16)28-2)9-14-18(26)21-19(24-22-14)23-20-11-13-5-3-4-6-15(13)25/h3-8,10-11,25H,9H2,1-2H3,(H2,21,23,24,26)/b20-11+
InChIKeyHNDKVDKUPQTCKF-RGVLZGJSSA-N
XLogP1.92
TPSA121.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135479822
N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide
CID 135641152
6-benzyl-3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135520951
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2Z)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136897368
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137122723
3-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136672419
6-phenyl-3-[(2E)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789096
3-(3,4-dimethoxyanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561081
3-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135721365
3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789147
6-benzyl-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135544495
3-(2,5-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561089

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135517100) is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(N/N=C/c3ccccc3O)[nH]c2=O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is HNDKVDKUPQTCKF-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-27-16-8-7-12(10-17(16)28-2)9-14-18(26)21-19(24-22-14)23-20-11-13-5-3-4-6-15(13)25/h3-8,10-11,25H,9H2,1-2H3,(H2,21,23,24,26)/b20-11+.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 381.39 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 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-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135517100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).