2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine

C15H22N4OS — CID 64626233

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine
SMILESCCNC(CSc1nnc(C)n1C)c1ccccc1OC
InChIInChI=1S/C15H22N4OS/c1-5-16-13(12-8-6-7-9-14(12)20-4)10-21-15-18-17-11(2)19(15)3/h6-9,13,16H,5,10H2,1-4H3
InChIKeyIQFXFLASGTWMNH-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.58
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine (PubChem CID 64626233) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine
PubChem CID64626233
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine
SMILESCCNC(CSc1nnc(C)n1C)c1ccccc1OC
InChIInChI=1S/C15H22N4OS/c1-5-16-13(12-8-6-7-9-14(12)20-4)10-21-15-18-17-11(2)19(15)3/h6-9,13,16H,5,10H2,1-4H3
InChIKeyIQFXFLASGTWMNH-UHFFFAOYSA-N
XLogP2.58
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-1-(2-methoxyphenyl)-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 64626387
1-(2-ethoxyphenyl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 64619818
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64627842
N-ethyl-1-(2-methoxyphenyl)-2-pyrazin-2-ylsulfanylethanamine
CID 64628025
N-[1-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]propan-1-amine
CID 104604633
N-ethyl-1-(2-methoxyphenyl)ethane-1,2-diamine
CID 62066193
2-cyclopentylsulfanyl-N-ethyl-1-(2-methoxyphenyl)ethanamine
CID 64628412
1-(2-ethoxyphenyl)-N-ethyl-2-propan-2-ylsulfanylethanamine
CID 64632455
1-(2,5-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylethanamine
CID 64626032
N-ethyl-3-methoxy-1-(2-methoxyphenyl)-3-methylbutan-1-amine
CID 103024885
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine
CID 64628643
2-cyclopropyl-N-ethyl-1-(2-methoxyphenyl)ethanamine
CID 64904236

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine (CID 64626233) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine is CCNC(CSc1nnc(C)n1C)c1ccccc1OC.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine?
The InChIKey is IQFXFLASGTWMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-5-16-13(12-8-6-7-9-14(12)20-4)10-21-15-18-17-11(2)19(15)3/h6-9,13,16H,5,10H2,1-4H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine has a molecular weight of 306.44 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-1-(2-methoxyphenyl)ethanamine is sourced from PubChem (CID 64626233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).