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

C14H18N4O4 — CID 135652279

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1OC
InChIInChI=1S/C14H18N4O4/c1-21-11-4-3-9(8-12(11)22-2)7-10-13(20)16-14(18-17-10)15-5-6-19/h3-4,8,19H,5-7H2,1-2H3,(H2,15,16,18,20)
InChIKeyPARMKERRNYZWEM-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.18
Rot. Bonds7

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

6-[(3,4-dimethoxyphenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one (PubChem CID 135652279) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one
PubChem CID135652279
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1OC
InChIInChI=1S/C14H18N4O4/c1-21-11-4-3-9(8-12(11)22-2)7-10-13(20)16-14(18-17-10)15-5-6-19/h3-4,8,19H,5-7H2,1-2H3,(H2,15,16,18,20)
InChIKeyPARMKERRNYZWEM-UHFFFAOYSA-N
XLogP0.18
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-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
3-((2-hydroxyethyl)amino)-6-(4-methoxybenzyl)-1,2,4-triazin-5(4H)-one
CID 135561200
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
3-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-4H-[1,2,4]triazin-5-one
CID 135469036
3-((3,4-dimethoxyphenethyl)amino)-6-(p-tolyl)-1,2,4-triazin-5(4H)-one
CID 135658981
3-((3,4-dimethoxyphenethyl)amino)-6-(4-fluorobenzyl)-1,2,4-triazin-5(4H)-one
CID 135686505
3-Amino-6-(3,4,5-trimethoxybenzyl)-1,2,4-triazin-5-ol
CID 135406833

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one (CID 135652279) is 6-[(3,4-dimethoxyphenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is PARMKERRNYZWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-21-11-4-3-9(8-12(11)22-2)7-10-13(20)16-14(18-17-10)15-5-6-19/h3-4,8,19H,5-7H2,1-2H3,(H2,15,16,18,20).
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 306.32 g/mol, XLogP of 0.18, 7 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-(2-hydroxyethylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135652279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).