1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

C14H20N4O2S — CID 104604559

IUPAC1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCNC(CSc1ncnn1C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20N4O2S/c1-15-11(8-21-14-16-9-17-18(14)2)10-5-6-12(19-3)13(7-10)20-4/h5-7,9,11,15H,8H2,1-4H3
InChIKeyLJHDTLXBDBRLIG-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.89
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 104604559) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID104604559
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCNC(CSc1ncnn1C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20N4O2S/c1-15-11(8-21-14-16-9-17-18(14)2)10-5-6-12(19-3)13(7-10)20-4/h5-7,9,11,15H,8H2,1-4H3
InChIKeyLJHDTLXBDBRLIG-UHFFFAOYSA-N
XLogP1.89
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64649527
1-(4-ethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604579
N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 104604682
N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanamine
CID 104604645
1-(1,3-benzodioxol-5-yl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604578
N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine
CID 104604633
1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine
CID 107763776
1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604552
1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997507
1-(3,4-dimethoxyphenyl)-N-methylbutan-1-amine
CID 43481153
1-(3,4-dimethoxyphenyl)-N-methyl-2-(2-methyltetrazol-5-yl)ethanamine
CID 107048328
1-(3,4-dimethoxyphenyl)-N-methyl-3-methylsulfanylpropan-1-amine
CID 105141261

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 104604559) is 1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is CNC(CSc1ncnn1C)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is LJHDTLXBDBRLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-15-11(8-21-14-16-9-17-18(14)2)10-5-6-12(19-3)13(7-10)20-4/h5-7,9,11,15H,8H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 308.41 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 104604559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).