4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one

C11H14N4O — CID 107410843

IUPAC4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCCNCc1ccccc1-n1cn[nH]c1=O
InChIInChI=1S/C11H14N4O/c1-2-12-7-9-5-3-4-6-10(9)15-8-13-14-11(15)16/h3-6,8,12H,2,7H2,1H3,(H,14,16)
InChIKeyRECUOWDDAGAFTE-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.67
Rot. Bonds4

About 4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one

4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410843) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID107410843
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESCCNCc1ccccc1-n1cn[nH]c1=O
InChIInChI=1S/C11H14N4O/c1-2-12-7-9-5-3-4-6-10(9)15-8-13-14-11(15)16/h3-6,8,12H,2,7H2,1H3,(H,14,16)
InChIKeyRECUOWDDAGAFTE-UHFFFAOYSA-N
XLogP0.67
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(ethylaminomethyl)phenyl]-1H-imidazol-2-one
CID 103124791
N-[[2-(1,2,4-triazol-4-yl)phenyl]methyl]ethanamine
CID 62267367
1-[2-(ethylaminomethyl)phenyl]pyrrole-2,5-dione
CID 61349411
4-[2-(ethylaminomethyl)phenyl]morpholine-3,5-dione
CID 61350180
N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 43282075
4-[2-(ethylaminomethyl)phenyl]piperazin-2-one
CID 43281159
N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
CID 55038754
2-(ethylaminomethyl)phenol
CID 12995218
1-ethyl-3-(ethylaminomethyl)pyridin-2-one
CID 82527243
N-[[2-[[ethyl(methyl)amino]methyl]phenyl]methyl]ethanamine
CID 62417230
N-[[2-(4,4-dimethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 62932460
2-[4-[2-(ethylaminomethyl)phenyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62890361

Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 107410843) is 4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one is CCNCc1ccccc1-n1cn[nH]c1=O.
What is the InChIKey of 4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RECUOWDDAGAFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-2-12-7-9-5-3-4-6-10(9)15-8-13-14-11(15)16/h3-6,8,12H,2,7H2,1H3,(H,14,16).
What are the key properties of 4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one?
4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 218.26 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylaminomethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).