2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine

C15H31N5O5S — CID 138516118

IUPAC2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
SMILESCN(CCS(C)(=O)=O)Cc1cn(CCOCCOCCOCCN)nn1
InChIInChI=1S/C15H31N5O5S/c1-19(5-12-26(2,21)22)13-15-14-20(18-17-15)4-7-24-9-11-25-10-8-23-6-3-16/h14H,3-13,16H2,1-2H3
InChIKeyCSIGCXRKSABPPP-UHFFFAOYSA-N
MW393.51 g/mol
LogP-1.24
Rot. Bonds16

About 2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine

2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine (PubChem CID 138516118) has the molecular formula C15H31N5O5S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
PubChem CID138516118
Molecular FormulaC15H31N5O5S
Molecular Weight393.51 g/mol
Exact Mass393.20
IUPAC Name2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
SMILESCN(CCS(C)(=O)=O)Cc1cn(CCOCCOCCOCCN)nn1
InChIInChI=1S/C15H31N5O5S/c1-19(5-12-26(2,21)22)13-15-14-20(18-17-15)4-7-24-9-11-25-10-8-23-6-3-16/h14H,3-13,16H2,1-2H3
InChIKeyCSIGCXRKSABPPP-UHFFFAOYSA-N
XLogP-1.24
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine (CID 138516118) is 2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine is CN(CCS(C)(=O)=O)Cc1cn(CCOCCOCCOCCN)nn1.
What is the InChIKey of 2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is CSIGCXRKSABPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O5S/c1-19(5-12-26(2,21)22)13-15-14-20(18-17-15)4-7-24-9-11-25-10-8-23-6-3-16/h14H,3-13,16H2,1-2H3.
What are the key properties of 2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine?
2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 393.51 g/mol, XLogP of -1.24, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[[methyl(2-methylsulfonylethyl)amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 138516118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).