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

C12H15N5O3 — CID 135452637

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(NN)[nH]c2=O)cc1OC
InChIInChI=1S/C12H15N5O3/c1-19-9-4-3-7(6-10(9)20-2)5-8-11(18)14-12(15-13)17-16-8/h3-4,6H,5,13H2,1-2H3,(H2,14,15,17,18)
InChIKeyCMIUTAGQLBFYSK-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.06
Rot. Bonds5

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

6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one (PubChem CID 135452637) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one
PubChem CID135452637
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(NN)[nH]c2=O)cc1OC
InChIInChI=1S/C12H15N5O3/c1-19-9-4-3-7(6-10(9)20-2)5-8-11(18)14-12(15-13)17-16-8/h3-4,6H,5,13H2,1-2H3,(H2,14,15,17,18)
InChIKeyCMIUTAGQLBFYSK-UHFFFAOYSA-N
XLogP0.06
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-(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-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
3-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-6-methyl-4H-[1,2,4]triazin-5-one
CID 135449672
6-(3,4-Dimethoxybenzyl)-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652092

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one (CID 135452637) is 6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(NN)[nH]c2=O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one?
The InChIKey is CMIUTAGQLBFYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-19-9-4-3-7(6-10(9)20-2)5-8-11(18)14-12(15-13)17-16-8/h3-4,6H,5,13H2,1-2H3,(H2,14,15,17,18).
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one has a molecular weight of 277.28 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-hydrazinyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135452637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).