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

C18H17N5O3 — CID 136789147

IUPAC3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/Nc2nnc(-c3ccccc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C18H17N5O3/c1-25-14-9-8-12(10-15(14)26-2)11-19-22-18-20-17(24)16(21-23-18)13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,20,22,23,24)/b19-11+
InChIKeyNJPQFIDMTBMYAU-YBFXNURJSA-N
MW351.37 g/mol
LogP2.30
Rot. Bonds6

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

3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 136789147) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID136789147
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/Nc2nnc(-c3ccccc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C18H17N5O3/c1-25-14-9-8-12(10-15(14)26-2)11-19-22-18-20-17(24)16(21-23-18)13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,20,22,23,24)/b19-11+
InChIKeyNJPQFIDMTBMYAU-YBFXNURJSA-N
XLogP2.30
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.30
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-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135715726
6-phenyl-3-[(2E)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789096
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-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789163
6-tert-butyl-3-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135831046
6-(4-methoxyphenyl)-3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789298
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
3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789092
3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789197
N-[(3,4-dimethoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine
CID 2846735
3-[(2E)-2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789175

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (CID 136789147) is 3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is COc1ccc(/C=N/Nc2nnc(-c3ccccc3)c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is NJPQFIDMTBMYAU-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-25-14-9-8-12(10-15(14)26-2)11-19-22-18-20-17(24)16(21-23-18)13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,20,22,23,24)/b19-11+.
What are the key properties of 3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 351.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136789147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).