1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone

C14H18N4O — CID 116577483

IUPAC1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1ccccc1CCN
InChIInChI=1S/C14H18N4O/c1-2-18-14(16-10-17-18)9-13(19)12-6-4-3-5-11(12)7-8-15/h3-6,10H,2,7-9,15H2,1H3
InChIKeyFAISMEJLJXVSCA-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.22
Rot. Bonds6

About 1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone

1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 116577483) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
PubChem CID116577483
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
SMILESCCn1ncnc1CC(=O)c1ccccc1CCN
InChIInChI=1S/C14H18N4O/c1-2-18-14(16-10-17-18)9-13(19)12-6-4-3-5-11(12)7-8-15/h3-6,10H,2,7-9,15H2,1H3
InChIKeyFAISMEJLJXVSCA-UHFFFAOYSA-N
XLogP1.22
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779262
2-(2-ethyl-1,2,4-triazol-3-yl)-1-quinolin-5-ylethanone
CID 105111478
1-[2-(2-aminoethyl)phenyl]butan-1-one
CID 116577371
1-[5-(aminomethyl)furan-2-yl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 116590106
1-(3-chloro-4-pyridinyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 105111538
1-(2-chloro-4-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 106865037
6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116572036
2-(2-ethyl-1,2,4-triazol-3-yl)-1-(1,2,3,4-tetrahydroquinolin-5-yl)ethanone
CID 116610444
1-(2-chloro-6-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779153
1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 114023198
1-(4-bromo-2-methoxyphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779259
1-(3-ethyl-6-methylpyridazin-4-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 105111542

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone (CID 116577483) is 1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is CCn1ncnc1CC(=O)c1ccccc1CCN.
What is the InChIKey of 1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is FAISMEJLJXVSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-2-18-14(16-10-17-18)9-13(19)12-6-4-3-5-11(12)7-8-15/h3-6,10H,2,7-9,15H2,1H3.
What are the key properties of 1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone?
1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 258.32 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 116577483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).