3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one

C12H16N4O3 — CID 56701169

IUPAC3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(CCN)n[nH]c2=O)cc1OC
InChIInChI=1S/C12H16N4O3/c1-18-9-4-3-8(7-10(9)19-2)16-11(5-6-13)14-15-12(16)17/h3-4,7H,5-6,13H2,1-2H3,(H,15,17)
InChIKeyVIYALWSTVVHBGH-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.08
Rot. Bonds5

About 3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one

3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 56701169) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one
PubChem CID56701169
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2c(CCN)n[nH]c2=O)cc1OC
InChIInChI=1S/C12H16N4O3/c1-18-9-4-3-8(7-10(9)19-2)16-11(5-6-13)14-15-12(16)17/h3-4,7H,5-6,13H2,1-2H3,(H,15,17)
InChIKeyVIYALWSTVVHBGH-UHFFFAOYSA-N
XLogP0.08
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-Dimethoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 3563970
4-(3-methoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3843100
4-(3,4-dimethoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 5260586
1-(3,4-Dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)urea
CID 972041
4-(4-methoxyphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3845193
3-[1-Hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175516362
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 2509480
4-(3-methoxyphenyl)-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3835976
5-(aminomethyl)-4-(1,3-benzodioxol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56716499
5-(2-aminoethyl)-4-(1,3-benzodioxol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56720043
4-(1,3-Benzodioxol-5-yl)-2-ethyl-5-methyl-1,2,4-triazol-3-one
CID 172445253
4-(3,4-Dimethoxyphenyl)-2,5-dimethyl-1,2,4-triazol-3-one
CID 172447368

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one (CID 56701169) is 3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one is COc1ccc(-n2c(CCN)n[nH]c2=O)cc1OC.
What is the InChIKey of 3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VIYALWSTVVHBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-18-9-4-3-8(7-10(9)19-2)16-11(5-6-13)14-15-12(16)17/h3-4,7H,5-6,13H2,1-2H3,(H,15,17).
What are the key properties of 3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one?
3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 264.28 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56701169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).