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

C13H16N4O3 — CID 135469036

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylamino]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(CCNc2nncc(=O)[nH]2)cc1OC
InChIInChI=1S/C13H16N4O3/c1-19-10-4-3-9(7-11(10)20-2)5-6-14-13-16-12(18)8-15-17-13/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,17,18)
InChIKeyNFPBTSVUZMKITH-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.84
Rot. Bonds6

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

3-[2-(3,4-dimethoxyphenyl)ethylamino]-4H-1,2,4-triazin-5-one (PubChem CID 135469036) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-4H-1,2,4-triazin-5-one
PubChem CID135469036
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(CCNc2nncc(=O)[nH]2)cc1OC
InChIInChI=1S/C13H16N4O3/c1-19-10-4-3-9(7-11(10)20-2)5-6-14-13-16-12(18)8-15-17-13/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,17,18)
InChIKeyNFPBTSVUZMKITH-UHFFFAOYSA-N
XLogP0.84
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-Methylhomoveratrylamine
CID 77039
N-Acetyl-3,4-dimethoxyphenethylamine
CID 80465
N-(2-(3,4-Dimethoxyphenyl)ethyl)urea
CID 95288
n-[2-(3,4-Dimethoxyphenyl)ethyl]propanamide
CID 234679
N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 234680
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 795486
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylthiourea
CID 867843
[2-(3,4-Dimethoxy-phenyl)-ethyl]-thiourea
CID 755596
N-cyclohexyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 786964
N'-(3,4-dimethoxyphenethyl)-N,N-dimethylthiourea
CID 2731062
6-(3,4-Dimethoxybenzyl)-3-[(2-hydroxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652279
6-Amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4(1H,3H)-pyrimidinedione
CID 686786

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4H-1,2,4-triazin-5-one (CID 135469036) is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4H-1,2,4-triazin-5-one is COc1ccc(CCNc2nncc(=O)[nH]2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4H-1,2,4-triazin-5-one?
The InChIKey is NFPBTSVUZMKITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-19-10-4-3-9(7-11(10)20-2)5-6-14-13-16-12(18)8-15-17-13/h3-4,7-8H,5-6H2,1-2H3,(H2,14,16,17,18).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-4H-1,2,4-triazin-5-one?
3-[2-(3,4-dimethoxyphenyl)ethylamino]-4H-1,2,4-triazin-5-one has a molecular weight of 276.30 g/mol, XLogP of 0.84, 6 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]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135469036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).