2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine

C16H22N8O2 — CID 127031120

IUPAC2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine
SMILESNCCn1cc(COc2cccc(OCc3cn(CCN)nn3)c2)nn1
InChIInChI=1S/C16H22N8O2/c17-4-6-23-9-13(19-21-23)11-25-15-2-1-3-16(8-15)26-12-14-10-24(7-5-18)22-20-14/h1-3,8-10H,4-7,11-12,17-18H2
InChIKeyQDAIOPLNQIXFNP-UHFFFAOYSA-N
MW358.41 g/mol
LogP-0.05
Rot. Bonds10

About 2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine

2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine (PubChem CID 127031120) has the molecular formula C16H22N8O2 and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine
PubChem CID127031120
Molecular FormulaC16H22N8O2
Molecular Weight358.41 g/mol
Exact Mass358.19
IUPAC Name2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine
SMILESNCCn1cc(COc2cccc(OCc3cn(CCN)nn3)c2)nn1
InChIInChI=1S/C16H22N8O2/c17-4-6-23-9-13(19-21-23)11-25-15-2-1-3-16(8-15)26-12-14-10-24(7-5-18)22-20-14/h1-3,8-10H,4-7,11-12,17-18H2
InChIKeyQDAIOPLNQIXFNP-UHFFFAOYSA-N
XLogP-0.05
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine?
The IUPAC name of 2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine (CID 127031120) is 2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine is NCCn1cc(COc2cccc(OCc3cn(CCN)nn3)c2)nn1.
What is the InChIKey of 2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine?
The InChIKey is QDAIOPLNQIXFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8O2/c17-4-6-23-9-13(19-21-23)11-25-15-2-1-3-16(8-15)26-12-14-10-24(7-5-18)22-20-14/h1-3,8-10H,4-7,11-12,17-18H2.
What are the key properties of 2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine?
2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine has a molecular weight of 358.41 g/mol, XLogP of -0.05, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[[1-(2-aminoethyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]ethanamine is sourced from PubChem (CID 127031120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).