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

C20H21FN4O3 — CID 135686505

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(CCNc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H21FN4O3/c1-27-17-8-5-14(12-18(17)28-2)9-10-22-20-23-19(26)16(24-25-20)11-13-3-6-15(21)7-4-13/h3-8,12H,9-11H2,1-2H3,(H2,22,23,25,26)
InChIKeyZOVCKGVVFUZXBI-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.57
Rot. Bonds8

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

3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135686505) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135686505
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(CCNc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H21FN4O3/c1-27-17-8-5-14(12-18(17)28-2)9-10-22-20-23-19(26)16(24-25-20)11-13-3-6-15(21)7-4-13/h3-8,12H,9-11H2,1-2H3,(H2,22,23,25,26)
InChIKeyZOVCKGVVFUZXBI-UHFFFAOYSA-N
XLogP2.57
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-Dimethoxyphenyl)methyl)-3-hydrazinyl-1,2,4-triazin-5(2H)-one
CID 135452637
6-(3,4-Dimethoxybenzyl)-3-[(2-hydroxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652279
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
CID 90285891
3-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-6-methyl-4H-[1,2,4]triazin-5-one
CID 135449672
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 2729550
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 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135686505) is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is COc1ccc(CCNc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is ZOVCKGVVFUZXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-27-17-8-5-14(12-18(17)28-2)9-10-22-20-23-19(26)16(24-25-20)11-13-3-6-15(21)7-4-13/h3-8,12H,9-11H2,1-2H3,(H2,22,23,25,26).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 384.41 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135686505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).