[3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine

C11H13ClN4O — CID 82209256

IUPAC[3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine
SMILESNCc1cnnn1CCOc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN4O/c12-9-1-3-11(4-2-9)17-6-5-16-10(7-13)8-14-15-16/h1-4,8H,5-7,13H2
InChIKeyWAGMVLRHOUJKMK-UHFFFAOYSA-N
MW252.71 g/mol
LogP1.47
Rot. Bonds5

About [3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine

[3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine (PubChem CID 82209256) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is [3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine
PubChem CID82209256
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name[3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine
SMILESNCc1cnnn1CCOc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN4O/c12-9-1-3-11(4-2-9)17-6-5-16-10(7-13)8-14-15-16/h1-4,8H,5-7,13H2
InChIKeyWAGMVLRHOUJKMK-UHFFFAOYSA-N
XLogP1.47
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]ethanamine
CID 82209257
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine
CID 79542486
1-[2-(4-chlorophenoxy)ethyl]-5-cyclopropyltriazol-4-amine
CID 79548359
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
4-[2-(5-tert-butyltriazol-1-yl)ethoxy]aniline
CID 82222387
[1-[2-(4-chlorophenoxy)ethyl]-5-methyltriazol-4-yl]methanol
CID 82209227
[3-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 82203684
1-[2-(4-chlorophenoxy)ethyl]imidazol-2-amine
CID 142479985
3-[4-(4-chlorophenoxy)phenoxy]propan-1-amine
CID 154815318
2-[1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 62401507
4-chloro-2-[2-(4-chlorophenoxy)ethyl]-5-(4-phenylpiperazin-1-yl)pyridazin-3-one
CID 25378017
2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine
CID 112518516

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine?
The IUPAC name of [3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine (CID 82209256) is [3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine.
What is the SMILES notation for [3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine?
The canonical SMILES for [3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine is NCc1cnnn1CCOc1ccc(Cl)cc1.
What is the InChIKey of [3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine?
The InChIKey is WAGMVLRHOUJKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c12-9-1-3-11(4-2-9)17-6-5-16-10(7-13)8-14-15-16/h1-4,8H,5-7,13H2.
What are the key properties of [3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine?
[3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine has a molecular weight of 252.71 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]methanamine is sourced from PubChem (CID 82209256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).