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

C13H15N5O3 — CID 135454485

IUPAC3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(OC)c(/C=N/Nc2nnc(C)c(=O)[nH]2)c1
InChIInChI=1S/C13H15N5O3/c1-8-12(19)15-13(18-16-8)17-14-7-9-6-10(20-2)4-5-11(9)21-3/h4-7H,1-3H3,(H2,15,17,18,19)/b14-7+
InChIKeyJIUSBWYRSWYABV-VGOFMYFVSA-N
MW289.30 g/mol
LogP0.94
Rot. Bonds5

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

3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135454485) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135454485
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(OC)c(/C=N/Nc2nnc(C)c(=O)[nH]2)c1
InChIInChI=1S/C13H15N5O3/c1-8-12(19)15-13(18-16-8)17-14-7-9-6-10(20-2)4-5-11(9)21-3/h4-7H,1-3H3,(H2,15,17,18,19)/b14-7+
InChIKeyJIUSBWYRSWYABV-VGOFMYFVSA-N
XLogP0.94
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135454485) is 3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is COc1ccc(OC)c(/C=N/Nc2nnc(C)c(=O)[nH]2)c1.
What is the InChIKey of 3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is JIUSBWYRSWYABV-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-12(19)15-13(18-16-8)17-14-7-9-6-10(20-2)4-5-11(9)21-3/h4-7H,1-3H3,(H2,15,17,18,19)/b14-7+.
What are the key properties of 3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 289.30 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135454485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).