3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

C16H21N5O3 — CID 135400233

IUPAC3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCC/C=N/Nc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1
InChIInChI=1S/C16H21N5O3/c1-4-5-8-17-20-16-18-15(22)12(19-21-16)9-11-6-7-13(23-2)14(10-11)24-3/h6-8,10H,4-5,9H2,1-3H3,(H2,18,20,21,22)/b17-8+
InChIKeyDGGGZZNYEXULJS-CAOOACKPSA-N
MW331.38 g/mol
LogP1.97
Rot. Bonds8

About 3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135400233) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135400233
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCC/C=N/Nc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1
InChIInChI=1S/C16H21N5O3/c1-4-5-8-17-20-16-18-15(22)12(19-21-16)9-11-6-7-13(23-2)14(10-11)24-3/h6-8,10H,4-5,9H2,1-3H3,(H2,18,20,21,22)/b17-8+
InChIKeyDGGGZZNYEXULJS-CAOOACKPSA-N
XLogP1.97
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.97
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

6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135484238
6-benzyl-3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135506051
6-benzyl-3-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526872
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-heptylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526886
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135421191
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135421222
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135517100
6-((3,4-Dimethoxyphenyl)methyl)-3-hydrazinyl-1,2,4-triazin-5(2H)-one
CID 135452637
N'-[(1E)-(3,4-dimethoxyphenyl)methylene]-3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanohydrazide
CID 6865289
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135521447
6-(3,4-Dimethoxybenzyl)-3-[(2-hydroxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652279
6-(3,4-dimethoxybenzyl)-3-(methylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135435896

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135400233) is 3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is CCC/C=N/Nc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1.
What is the InChIKey of 3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is DGGGZZNYEXULJS-CAOOACKPSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-4-5-8-17-20-16-18-15(22)12(19-21-16)9-11-6-7-13(23-2)14(10-11)24-3/h6-8,10H,4-5,9H2,1-3H3,(H2,18,20,21,22)/b17-8+.
What are the key properties of 3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 331.38 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-butylidenehydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135400233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).