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

C13H18N4O2S — CID 64627526

IUPAC1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCOc1ccc(OC)c(C(N)CSc2n[nH]c(C)n2)c1
InChIInChI=1S/C13H18N4O2S/c1-8-15-13(17-16-8)20-7-11(14)10-6-9(18-2)4-5-12(10)19-3/h4-6,11H,7,14H2,1-3H3,(H,15,16,17)
InChIKeyWILBZAVVCKZEIJ-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.92
Rot. Bonds6

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

1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 64627526) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID64627526
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCOc1ccc(OC)c(C(N)CSc2n[nH]c(C)n2)c1
InChIInChI=1S/C13H18N4O2S/c1-8-15-13(17-16-8)20-7-11(14)10-6-9(18-2)4-5-12(10)19-3/h4-6,11H,7,14H2,1-3H3,(H,15,16,17)
InChIKeyWILBZAVVCKZEIJ-UHFFFAOYSA-N
XLogP1.92
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64626734
1-(2,5-dimethoxyphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
CID 106927992
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-(2-fluorophenyl)sulfanylethanamine
CID 64621439
1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64626537
1-(2,5-dimethoxyphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
CID 64628304
1-(2,5-dimethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 104604552
1-(4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 64625732
1-(2,5-dimethoxyphenyl)-3-methoxypropan-1-amine
CID 62801010
1-(2,4-dimethoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamine
CID 64648622
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxyphenyl)ethanamine
CID 64632910

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 64627526) is 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine is COc1ccc(OC)c(C(N)CSc2n[nH]c(C)n2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is WILBZAVVCKZEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-8-15-13(17-16-8)20-7-11(14)10-6-9(18-2)4-5-12(10)19-3/h4-6,11H,7,14H2,1-3H3,(H,15,16,17).
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 294.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 64627526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).