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

C12H13N5O4 — CID 2791054

IUPAC5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1cc(C=NNc2cn[nH]c(=O)n2)cc(OC)c1O
InChIInChI=1S/C12H13N5O4/c1-20-8-3-7(4-9(21-2)11(8)18)5-13-16-10-6-14-17-12(19)15-10/h3-6,18H,1-2H3,(H2,15,16,17,19)
InChIKeyHPYUURJLEAFVBJ-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.33
Rot. Bonds5

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

5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (PubChem CID 2791054) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
PubChem CID2791054
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1cc(C=NNc2cn[nH]c(=O)n2)cc(OC)c1O
InChIInChI=1S/C12H13N5O4/c1-20-8-3-7(4-9(21-2)11(8)18)5-13-16-10-6-14-17-12(19)15-10/h3-6,18H,1-2H3,(H2,15,16,17,19)
InChIKeyHPYUURJLEAFVBJ-UHFFFAOYSA-N
XLogP0.33
TPSA121.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2788039
5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2857124
5-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789179
5-[(2E)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110340177
5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110341476
5-[(2E)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110510026
5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110337120
5-[(2E)-2-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110510031
5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789180
5-chloro-4-[(2E)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 135689805
2,6-dimethoxy-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135473372
5-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 135412139

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (CID 2791054) is 5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is COc1cc(C=NNc2cn[nH]c(=O)n2)cc(OC)c1O.
What is the InChIKey of 5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The InChIKey is HPYUURJLEAFVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-20-8-3-7(4-9(21-2)11(8)18)5-13-16-10-6-14-17-12(19)15-10/h3-6,18H,1-2H3,(H2,15,16,17,19).
What are the key properties of 5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one has a molecular weight of 291.27 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 2791054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).