1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone

C13H15FN4O — CID 105376615

IUPAC1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone
SMILESCc1ccc(F)cc1CC(=O)c1cn(CCN)nn1
InChIInChI=1S/C13H15FN4O/c1-9-2-3-11(14)6-10(9)7-13(19)12-8-18(5-4-15)17-16-12/h2-3,6,8H,4-5,7,15H2,1H3
InChIKeyHQVGKOLKZCXHAX-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.11
Rot. Bonds5

About 1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone

1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone (PubChem CID 105376615) has the molecular formula C13H15FN4O and a molecular weight of 262.29 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone
PubChem CID105376615
Molecular FormulaC13H15FN4O
Molecular Weight262.29 g/mol
Exact Mass262.12
IUPAC Name1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone
SMILESCc1ccc(F)cc1CC(=O)c1cn(CCN)nn1
InChIInChI=1S/C13H15FN4O/c1-9-2-3-11(14)6-10(9)7-13(19)12-8-18(5-4-15)17-16-12/h2-3,6,8H,4-5,7,15H2,1H3
InChIKeyHQVGKOLKZCXHAX-UHFFFAOYSA-N
XLogP1.11
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone?
The IUPAC name of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone (CID 105376615) is 1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone.
What is the SMILES notation for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone?
The canonical SMILES for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone is Cc1ccc(F)cc1CC(=O)c1cn(CCN)nn1.
What is the InChIKey of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone?
The InChIKey is HQVGKOLKZCXHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O/c1-9-2-3-11(14)6-10(9)7-13(19)12-8-18(5-4-15)17-16-12/h2-3,6,8H,4-5,7,15H2,1H3.
What are the key properties of 1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone?
1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone has a molecular weight of 262.29 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)triazol-4-yl]-2-(5-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 105376615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).