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

C19H27N5O3 — CID 135526886

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCCCCC/C=N/Nc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1
InChIInChI=1S/C19H27N5O3/c1-4-5-6-7-8-11-20-23-19-21-18(25)15(22-24-19)12-14-9-10-16(26-2)17(13-14)27-3/h9-11,13H,4-8,12H2,1-3H3,(H2,21,23,24,25)/b20-11+
InChIKeyRDPQHTPOJFCVIK-RGVLZGJSSA-N
MW373.46 g/mol
LogP3.14
Rot. Bonds11

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

6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135526886) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135526886
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCCCCC/C=N/Nc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1
InChIInChI=1S/C19H27N5O3/c1-4-5-6-7-8-11-20-23-19-21-18(25)15(22-24-19)12-14-9-10-16(26-2)17(13-14)27-3/h9-11,13H,4-8,12H2,1-3H3,(H2,21,23,24,25)/b20-11+
InChIKeyRDPQHTPOJFCVIK-RGVLZGJSSA-N
XLogP3.14
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butylidenehydrazinyl]-6-(3,4-dimethoxybenzyl)-1,2,4-triazin-5(2H)-one
CID 135400233
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-(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 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one (CID 135526886) is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one is CCCCCC/C=N/Nc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is RDPQHTPOJFCVIK-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-4-5-6-7-8-11-20-23-19-21-18(25)15(22-24-19)12-14-9-10-16(26-2)17(13-14)27-3/h9-11,13H,4-8,12H2,1-3H3,(H2,21,23,24,25)/b20-11+.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 373.46 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-heptylidenehydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135526886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).