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

C12H13N5O3 — CID 2857124

IUPAC5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1ccc(C=NNc2cn[nH]c(=O)n2)cc1OC
InChIInChI=1S/C12H13N5O3/c1-19-9-4-3-8(5-10(9)20-2)6-13-16-11-7-14-17-12(18)15-11/h3-7H,1-2H3,(H2,15,16,17,18)
InChIKeyDTUVKNPBAWHYAS-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.63
Rot. Bonds5

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

5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (PubChem CID 2857124) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
PubChem CID2857124
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1ccc(C=NNc2cn[nH]c(=O)n2)cc1OC
InChIInChI=1S/C12H13N5O3/c1-19-9-4-3-8(5-10(9)20-2)6-13-16-11-7-14-17-12(18)15-11/h3-7H,1-2H3,(H2,15,16,17,18)
InChIKeyDTUVKNPBAWHYAS-UHFFFAOYSA-N
XLogP0.63
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.63
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

5-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2788039
5-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2791054
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-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110510026
5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789180
5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110337120
5-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 136732944
5-[(2E)-2-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110510031
5-[(2E)-2-[(5-hydroxy-4-methoxy-2-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110341476
5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110339186
N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 2829078

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (CID 2857124) is 5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is COc1ccc(C=NNc2cn[nH]c(=O)n2)cc1OC.
What is the InChIKey of 5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The InChIKey is DTUVKNPBAWHYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-19-9-4-3-8(5-10(9)20-2)6-13-16-11-7-14-17-12(18)15-11/h3-7H,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one has a molecular weight of 275.27 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 2857124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).