2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

C12H12F3N5O — CID 116642027

IUPAC2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESNCCc1cn(CC(=O)Nc2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C12H12F3N5O/c13-8-1-2-9(12(15)11(8)14)17-10(21)6-20-5-7(3-4-16)18-19-20/h1-2,5H,3-4,6,16H2,(H,17,21)
InChIKeyMLUVOSXJFFHRIW-UHFFFAOYSA-N
MW299.26 g/mol
LogP0.84
Rot. Bonds5

About 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 116642027) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID116642027
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESNCCc1cn(CC(=O)Nc2ccc(F)c(F)c2F)nn1
InChIInChI=1S/C12H12F3N5O/c13-8-1-2-9(12(15)11(8)14)17-10(21)6-20-5-7(3-4-16)18-19-20/h1-2,5H,3-4,6,16H2,(H,17,21)
InChIKeyMLUVOSXJFFHRIW-UHFFFAOYSA-N
XLogP0.84
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 106221500
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-methoxyphenyl)acetamide
CID 116642054
N-(4-bromo-2-fluorophenyl)-2-[4-(2-hydroxyethyl)triazol-1-yl]acetamide
CID 62401150
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 116642311
2-[4-(aminomethyl)triazol-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 62054655
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 106220964
2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 107641680
2-[4-(2-aminoethyl)triazol-1-yl]-N-tert-butylacetamide
CID 116642329
2-[4-(2-aminoethyl)triazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 116641828
2-[4-(3-aminopropyl)triazol-1-yl]-N-(4-bromo-2-chlorophenyl)acetamide
CID 106220930
2-[4-(2-aminoethyl)triazol-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 116642275
2-[4-(2-aminoethyl)triazol-1-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 116641691

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide (CID 116642027) is 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide is NCCc1cn(CC(=O)Nc2ccc(F)c(F)c2F)nn1.
What is the InChIKey of 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is MLUVOSXJFFHRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c13-8-1-2-9(12(15)11(8)14)17-10(21)6-20-5-7(3-4-16)18-19-20/h1-2,5H,3-4,6,16H2,(H,17,21).
What are the key properties of 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 299.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 116642027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).