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

C19H18N6O6 — CID 135479822

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)[nH]c2=O)cc1OC
InChIInChI=1S/C19H18N6O6/c1-30-16-6-3-11(8-17(16)31-2)7-14-18(27)21-19(24-22-14)23-20-10-12-9-13(25(28)29)4-5-15(12)26/h3-6,8-10,26H,7H2,1-2H3,(H2,21,23,24,27)/b20-10+
InChIKeyZSZQEBFFMBNYID-KEBDBYFISA-N
MW426.39 g/mol
LogP1.83
Rot. Bonds8

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

6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135479822) has the molecular formula C19H18N6O6 and a molecular weight of 426.39 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135479822
Molecular FormulaC19H18N6O6
Molecular Weight426.39 g/mol
Exact Mass426.13
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)[nH]c2=O)cc1OC
InChIInChI=1S/C19H18N6O6/c1-30-16-6-3-11(8-17(16)31-2)7-14-18(27)21-19(24-22-14)23-20-10-12-9-13(25(28)29)4-5-15(12)26/h3-6,8-10,26H,7H2,1-2H3,(H2,21,23,24,27)/b20-10+
InChIKeyZSZQEBFFMBNYID-KEBDBYFISA-N
XLogP1.83
TPSA164.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Related Compounds

6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135517100
3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136859970
N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide
CID 135641152
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
6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788774
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789034
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789184
1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135797160
6-benzyl-3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135520951
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733432
2-[(Z)-[(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135556752
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135479822) is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)[nH]c2=O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is ZSZQEBFFMBNYID-KEBDBYFISA-N. The full InChI is InChI=1S/C19H18N6O6/c1-30-16-6-3-11(8-17(16)31-2)7-14-18(27)21-19(24-22-14)23-20-10-12-9-13(25(28)29)4-5-15(12)26/h3-6,8-10,26H,7H2,1-2H3,(H2,21,23,24,27)/b20-10+.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 426.39 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135479822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).