3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one

C17H13N5O3 — CID 135548685

IUPAC3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(N/N=C\c2ccc3c(c2)OCO3)nnc1-c1ccccc1
InChIInChI=1S/C17H13N5O3/c23-16-15(12-4-2-1-3-5-12)20-22-17(19-16)21-18-9-11-6-7-13-14(8-11)25-10-24-13/h1-9H,10H2,(H2,19,21,22,23)/b18-9-
InChIKeyKXYXGKGEGFFBDT-NVMNQCDNSA-N
MW335.32 g/mol
LogP2.01
Rot. Bonds4

About 3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one

3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135548685) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135548685
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(N/N=C\c2ccc3c(c2)OCO3)nnc1-c1ccccc1
InChIInChI=1S/C17H13N5O3/c23-16-15(12-4-2-1-3-5-12)20-22-17(19-16)21-18-9-11-6-7-13-14(8-11)25-10-24-13/h1-9H,10H2,(H2,19,21,22,23)/b18-9-
InChIKeyKXYXGKGEGFFBDT-NVMNQCDNSA-N
XLogP2.01
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.01
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-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135773801
3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789147
3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454365
3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135715726
3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135453557
3-[(2E)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789042
3-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135773796
3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135773797
6-phenyl-3-[(2E)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789096
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6410125
3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789092
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789298

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (CID 135548685) is 3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is O=c1[nH]c(N/N=C\c2ccc3c(c2)OCO3)nnc1-c1ccccc1.
What is the InChIKey of 3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is KXYXGKGEGFFBDT-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H13N5O3/c23-16-15(12-4-2-1-3-5-12)20-22-17(19-16)21-18-9-11-6-7-13-14(8-11)25-10-24-13/h1-9H,10H2,(H2,19,21,22,23)/b18-9-.
What are the key properties of 3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 335.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135548685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).