2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine

C11H22N4O3S — CID 106732128

IUPAC2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCCCS(=O)(=O)CCn1cnc(CNCCOC)n1
InChIInChI=1S/C11H22N4O3S/c1-3-7-19(16,17)8-5-15-10-13-11(14-15)9-12-4-6-18-2/h10,12H,3-9H2,1-2H3
InChIKeyXKLVYZBROPYWQB-UHFFFAOYSA-N
MW290.39 g/mol
LogP-0.16
Rot. Bonds10

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

2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine (PubChem CID 106732128) has the molecular formula C11H22N4O3S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
PubChem CID106732128
Molecular FormulaC11H22N4O3S
Molecular Weight290.39 g/mol
Exact Mass290.14
IUPAC Name2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
SMILESCCCS(=O)(=O)CCn1cnc(CNCCOC)n1
InChIInChI=1S/C11H22N4O3S/c1-3-7-19(16,17)8-5-15-10-13-11(14-15)9-12-4-6-18-2/h10,12H,3-9H2,1-2H3
InChIKeyXKLVYZBROPYWQB-UHFFFAOYSA-N
XLogP-0.16
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 106732111
N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 106717707
2-methoxy-N-[[1-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 82871698
N-[[1-(3-ethylsulfonylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720370
N-[[1-(3-ethylsulfonylpropyl)pyrazol-3-yl]methyl]-2-methoxyethanamine
CID 65097306
2-methoxy-N-[[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82423472
N-[[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 103050381
N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 106870123
N-[[5-ethyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66440607
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 114859941
2-methoxy-N-[[1-(2-propan-2-ylsulfonylethyl)pyrazol-3-yl]methyl]ethanamine
CID 106732070
1-[1-[3-(2-methoxyethoxy)propyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 103413590

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine (CID 106732128) is 2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine is CCCS(=O)(=O)CCn1cnc(CNCCOC)n1.
What is the InChIKey of 2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
The InChIKey is XKLVYZBROPYWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O3S/c1-3-7-19(16,17)8-5-15-10-13-11(14-15)9-12-4-6-18-2/h10,12H,3-9H2,1-2H3.
What are the key properties of 2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine?
2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine has a molecular weight of 290.39 g/mol, XLogP of -0.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-(2-propylsulfonylethyl)-1,2,4-triazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 106732128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).