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

C14H18N4O3 — CID 135697923

IUPAC6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(C(C)N)c(=O)[nH]2)cc1OC
InChIInChI=1S/C14H18N4O3/c1-8(15)13-14(19)16-12(17-18-13)7-9-4-5-10(20-2)11(6-9)21-3/h4-6,8H,7,15H2,1-3H3,(H,16,17,19)
InChIKeyRELKLVHRYOAUBD-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.79
Rot. Bonds5

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

6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135697923) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135697923
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(C(C)N)c(=O)[nH]2)cc1OC
InChIInChI=1S/C14H18N4O3/c1-8(15)13-14(19)16-12(17-18-13)7-9-4-5-10(20-2)11(6-9)21-3/h4-6,8H,7,15H2,1-3H3,(H,16,17,19)
InChIKeyRELKLVHRYOAUBD-UHFFFAOYSA-N
XLogP0.79
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide
CID 139997812
2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28889889
2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28889894
4-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135492439
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484
2-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxy-5-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890011
10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2411459
3-[(3,4-dimethoxyphenyl)methyl]-6-(3-oxo-3-thiomorpholin-4-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135872395
2-[(4-methoxy-3-methylphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 100523269
1-[5-[(4-methoxy-3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]ethanamine
CID 82666669
5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889882
5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 129080216

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135697923) is 6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(C(C)N)c(=O)[nH]2)cc1OC.
What is the InChIKey of 6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is RELKLVHRYOAUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-8(15)13-14(19)16-12(17-18-13)7-9-4-5-10(20-2)11(6-9)21-3/h4-6,8H,7,15H2,1-3H3,(H,16,17,19).
What are the key properties of 6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 290.32 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135697923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).