3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

C16H21N5O4 — CID 135488812

IUPAC3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(Cc2nnc(NN=C(C)C)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C16H21N5O4/c1-9(2)18-20-16-17-15(22)11(19-21-16)6-10-7-12(23-3)14(25-5)13(8-10)24-4/h7-8H,6H2,1-5H3,(H2,17,20,21,22)
InChIKeyDPQXHINNVDPMHD-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.59
Rot. Bonds7

About 3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135488812) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135488812
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(Cc2nnc(NN=C(C)C)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C16H21N5O4/c1-9(2)18-20-16-17-15(22)11(19-21-16)6-10-7-12(23-3)14(25-5)13(8-10)24-4/h7-8H,6H2,1-5H3,(H2,17,20,21,22)
InChIKeyDPQXHINNVDPMHD-UHFFFAOYSA-N
XLogP1.59
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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-Dimethoxyphenyl)methyl)-3-hydrazinyl-1,2,4-triazin-5(2H)-one
CID 135452637
1H-Pyrimido(4,5-c)-1,2-diazepine-3-carboxylic acid, 6,7-dihydro-8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-, methyl ester
CID 135770247
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135521447
3-Phenyl-5-(3,4,5-trimethoxybenzyl)-1,2,4-triazin-6(1H)-one
CID 13740563
3-[(2E)-2-(2,4-dihydroxybenzylidene)hydrazinyl]-6-(3,4-dimethoxybenzyl)-1,2,4-triazin-5(2H)-one
CID 135517094
6-Hydroxytrimethoprim
CID 135956782

Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135488812) is 3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is COc1cc(Cc2nnc(NN=C(C)C)[nH]c2=O)cc(OC)c1OC.
What is the InChIKey of 3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is DPQXHINNVDPMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-9(2)18-20-16-17-15(22)11(19-21-16)6-10-7-12(23-3)14(25-5)13(8-10)24-4/h7-8H,6H2,1-5H3,(H2,17,20,21,22).
What are the key properties of 3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 347.38 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135488812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).