N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride

C11H21ClN4O — CID 169041862

IUPACN-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride
SMILESCCNCc1ncnn1CC1CCOCC1.Cl
InChIInChI=1S/C11H20N4O.ClH/c1-2-12-7-11-13-9-14-15(11)8-10-3-5-16-6-4-10;/h9-10,12H,2-8H2,1H3;1H
InChIKeyIYLWSNOAUHMSMT-UHFFFAOYSA-N
MW260.77 g/mol
LogP1.24
Rot. Bonds5

About N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride

N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride (PubChem CID 169041862) has the molecular formula C11H21ClN4O and a molecular weight of 260.77 g/mol. Its IUPAC name is N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride
PubChem CID169041862
Molecular FormulaC11H21ClN4O
Molecular Weight260.77 g/mol
Exact Mass260.14
IUPAC NameN-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride
SMILESCCNCc1ncnn1CC1CCOCC1.Cl
InChIInChI=1S/C11H20N4O.ClH/c1-2-12-7-11-13-9-14-15(11)8-10-3-5-16-6-4-10;/h9-10,12H,2-8H2,1H3;1H
InChIKeyIYLWSNOAUHMSMT-UHFFFAOYSA-N
XLogP1.24
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride (CID 169041862) is N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride is CCNCc1ncnn1CC1CCOCC1.Cl.
What is the InChIKey of N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride?
The InChIKey is IYLWSNOAUHMSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O.ClH/c1-2-12-7-11-13-9-14-15(11)8-10-3-5-16-6-4-10;/h9-10,12H,2-8H2,1H3;1H.
What are the key properties of N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride?
N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride has a molecular weight of 260.77 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 169041862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).