2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine

C12H16N4O — CID 96687117

IUPAC2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine
SMILESCCc1nncn1-c1cccc(OCCN)c1
InChIInChI=1S/C12H16N4O/c1-2-12-15-14-9-16(12)10-4-3-5-11(8-10)17-7-6-13/h3-5,8-9H,2,6-7,13H2,1H3
InChIKeyBCVJRNVWQXOWIO-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.17
Rot. Bonds5

About 2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine

2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine (PubChem CID 96687117) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine.

Molecular Properties

Compound Name2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine
PubChem CID96687117
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine
SMILESCCc1nncn1-c1cccc(OCCN)c1
InChIInChI=1S/C12H16N4O/c1-2-12-15-14-9-16(12)10-4-3-5-11(8-10)17-7-6-13/h3-5,8-9H,2,6-7,13H2,1H3
InChIKeyBCVJRNVWQXOWIO-UHFFFAOYSA-N
XLogP1.17
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methanamine
CID 82396636
2-[3-(tetrazol-1-yl)phenoxy]ethanamine
CID 45157260
2-[3-(5-propan-2-ylimidazol-1-yl)phenoxy]ethanamine
CID 96687259
2-[3-(4-methyl-1,2,4-triazol-3-yl)phenoxy]ethanamine
CID 82472180
5-(3-ethyl-1,2,4-triazol-4-yl)-2-methylaniline
CID 82512361
2-(3-imidazo[4,5-b]pyridin-3-ylphenoxy)ethanamine
CID 82513955
4-[3-[2-[3-(1,2,4-triazol-4-yl)phenoxy]ethoxy]phenyl]-1,2,4-triazole
CID 102112326
3-[3-(2-aminoethyl)-1,2,4-triazol-4-yl]phenol
CID 84672362
2-[3-(4-tert-butylimidazol-1-yl)phenoxy]ethanamine
CID 96687338
2-[3-(3,3-diethylazetidin-1-yl)phenoxy]ethanamine
CID 79677781
2-[3-(3-methyl-1,2,4-triazol-4-yl)phenoxy]acetic acid
CID 82513162
3-[(3-cyclopropyloxyphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 166393819

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine?
The IUPAC name of 2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine (CID 96687117) is 2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine.
What is the SMILES notation for 2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine?
The canonical SMILES for 2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine is CCc1nncn1-c1cccc(OCCN)c1.
What is the InChIKey of 2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine?
The InChIKey is BCVJRNVWQXOWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-12-15-14-9-16(12)10-4-3-5-11(8-10)17-7-6-13/h3-5,8-9H,2,6-7,13H2,1H3.
What are the key properties of 2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine?
2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine has a molecular weight of 232.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethyl-1,2,4-triazol-4-yl)phenoxy]ethanamine is sourced from PubChem (CID 96687117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).