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

C12H13N5O2 — CID 136733501

IUPAC3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCOc1cccc(/C=N/Nc2nnc(C)c(=O)[nH]2)c1
InChIInChI=1S/C12H13N5O2/c1-8-11(18)14-12(17-15-8)16-13-7-9-4-3-5-10(6-9)19-2/h3-7H,1-2H3,(H2,14,16,17,18)/b13-7+
InChIKeyLBKWPCIYSSTKBK-NTUHNPAUSA-N
MW259.27 g/mol
LogP0.93
Rot. Bonds4

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

3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 136733501) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID136733501
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCOc1cccc(/C=N/Nc2nnc(C)c(=O)[nH]2)c1
InChIInChI=1S/C12H13N5O2/c1-8-11(18)14-12(17-15-8)16-13-7-9-4-3-5-10(6-9)19-2/h3-7H,1-2H3,(H2,14,16,17,18)/b13-7+
InChIKeyLBKWPCIYSSTKBK-NTUHNPAUSA-N
XLogP0.93
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135590866
3-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135399287
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789298
6-methyl-3-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733659
3-[(2E)-2-[(3-hexoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733664
3-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135721365
6-methyl-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454374
6-methyl-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135435472
6-methyl-3-[(2E)-2-[(4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135810812
3-[2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135447264
3-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135720018
3-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136732879

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 136733501) is 3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is COc1cccc(/C=N/Nc2nnc(C)c(=O)[nH]2)c1.
What is the InChIKey of 3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is LBKWPCIYSSTKBK-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-8-11(18)14-12(17-15-8)16-13-7-9-4-3-5-10(6-9)19-2/h3-7H,1-2H3,(H2,14,16,17,18)/b13-7+.
What are the key properties of 3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 259.27 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136733501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).