1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

C13H18N4O2S — CID 104604552

IUPAC1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCOc1ccc(OC)c(C(N)CSc2ncnn2C)c1
InChIInChI=1S/C13H18N4O2S/c1-17-13(15-8-16-17)20-7-11(14)10-6-9(18-2)4-5-12(10)19-3/h4-6,8,11H,7,14H2,1-3H3
InChIKeyCGAWZLNAVKYFEU-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.62
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 104604552) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID104604552
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCOc1ccc(OC)c(C(N)CSc2ncnn2C)c1
InChIInChI=1S/C13H18N4O2S/c1-17-13(15-8-16-17)20-7-11(14)10-6-9(18-2)4-5-12(10)19-3/h4-6,8,11H,7,14H2,1-3H3
InChIKeyCGAWZLNAVKYFEU-UHFFFAOYSA-N
XLogP1.62
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-pyrimidin-4-ylsulfanylethanamine
CID 64625639
1-(2,5-dimethoxyphenyl)-2-pyridin-2-ylsulfanylethanamine
CID 64647733
1-(2,5-dimethoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
CID 64628304
1-(2,5-dimethoxyphenyl)-2-(2-fluorophenyl)sulfanylethanamine
CID 64621439
1-(3,4-dimethoxyphenyl)-N-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604559
1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64627526
1-(2,5-dimethoxyphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
CID 106927992
1-(2,5-dimethoxyphenyl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103031048
1-methoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-amine
CID 107511553
N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine
CID 104604633
1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 86262898
1-(2,5-dimethoxyphenyl)-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115822910

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 104604552) is 1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is COc1ccc(OC)c(C(N)CSc2ncnn2C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is CGAWZLNAVKYFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-17-13(15-8-16-17)20-7-11(14)10-6-9(18-2)4-5-12(10)19-3/h4-6,8,11H,7,14H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 294.38 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 104604552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).