3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one

C11H9N5O3 — CID 135454365

IUPAC3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C11H9N5O3/c17-10-5-13-16-11(14-10)15-12-4-7-1-2-8-9(3-7)19-6-18-8/h1-5H,6H2,(H2,14,15,16,17)/b12-4+
InChIKeyQBFITVUERQGGPD-UUILKARUSA-N
MW259.22 g/mol
LogP0.34
Rot. Bonds3

About 3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one

3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135454365) has the molecular formula C11H9N5O3 and a molecular weight of 259.22 g/mol. Its IUPAC name is 3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135454365
Molecular FormulaC11H9N5O3
Molecular Weight259.22 g/mol
Exact Mass259.07
IUPAC Name3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C11H9N5O3/c17-10-5-13-16-11(14-10)15-12-4-7-1-2-8-9(3-7)19-6-18-8/h1-5H,6H2,(H2,14,15,16,17)/b12-4+
InChIKeyQBFITVUERQGGPD-UUILKARUSA-N
XLogP0.34
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 50.34
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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Related Compounds

3-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454364
3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135548685
3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135773801
2-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135691059
3-[(2Z)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135958941
3-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454370
3-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136859969
3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733238
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6410125
3-[(2E)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788957
3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733697
N-(1,3-benzodioxol-5-ylmethylideneamino)naphthalen-2-amine
CID 70582954

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135454365) is 3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one is O=c1cnnc(N/N=C/c2ccc3c(c2)OCO3)[nH]1.
What is the InChIKey of 3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is QBFITVUERQGGPD-UUILKARUSA-N. The full InChI is InChI=1S/C11H9N5O3/c17-10-5-13-16-11(14-10)15-12-4-7-1-2-8-9(3-7)19-6-18-8/h1-5H,6H2,(H2,14,15,16,17)/b12-4+.
What are the key properties of 3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 259.22 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135454365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).