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

C20H22N6O5 — CID 136897368

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-[(2Z)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C\c3c(CO)cnc(C)c3O)[nH]c2=O)cc1OC
InChIInChI=1S/C20H22N6O5/c1-11-18(28)14(13(10-27)8-21-11)9-22-25-20-23-19(29)15(24-26-20)6-12-4-5-16(30-2)17(7-12)31-3/h4-5,7-9,27-28H,6,10H2,1-3H3,(H2,23,25,26,29)/b22-9-
InChIKeyHGYXNOSBGMJJPB-AFPJDJCSSA-N
MW426.43 g/mol
LogP1.12
Rot. Bonds8

About 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

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 (PubChem CID 136897368) has the molecular formula C20H22N6O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2Z)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID136897368
Molecular FormulaC20H22N6O5
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2Z)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C\c3c(CO)cnc(C)c3O)[nH]c2=O)cc1OC
InChIInChI=1S/C20H22N6O5/c1-11-18(28)14(13(10-27)8-21-11)9-22-25-20-23-19(29)15(24-26-20)6-12-4-5-16(30-2)17(7-12)31-3/h4-5,7-9,27-28H,6,10H2,1-3H3,(H2,23,25,26,29)/b22-9-
InChIKeyHGYXNOSBGMJJPB-AFPJDJCSSA-N
XLogP1.12
TPSA154.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135517100
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-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135479822
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 135560845
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-(3,4-dimethoxyphenyl)-4-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135673647
4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135775170
4-ethyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135673771
6-benzyl-3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135520951
[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 135784996
ethyl N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]carbamate;hydrochloride
CID 135764993

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cc2nnc(N/N=C\c3c(CO)cnc(C)c3O)[nH]c2=O)cc1OC.
What is the InChIKey of 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?
The InChIKey is HGYXNOSBGMJJPB-AFPJDJCSSA-N. The full InChI is InChI=1S/C20H22N6O5/c1-11-18(28)14(13(10-27)8-21-11)9-22-25-20-23-19(29)15(24-26-20)6-12-4-5-16(30-2)17(7-12)31-3/h4-5,7-9,27-28H,6,10H2,1-3H3,(H2,23,25,26,29)/b22-9-.
What are the key properties of 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?
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 has a molecular weight of 426.43 g/mol, XLogP of 1.12, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136897368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).