2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide

C13H13F2N5O2 — CID 112522503

IUPAC2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide
SMILESCC(=O)Nc1cn(CC(=O)NCc2c(F)cccc2F)nn1
InChIInChI=1S/C13H13F2N5O2/c1-8(21)17-12-6-20(19-18-12)7-13(22)16-5-9-10(14)3-2-4-11(9)15/h2-4,6H,5,7H2,1H3,(H,16,22)(H,17,21)
InChIKeyXDYLXLYBNLUEFO-UHFFFAOYSA-N
MW309.28 g/mol
LogP0.83
Rot. Bonds5

About 2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide

2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide (PubChem CID 112522503) has the molecular formula C13H13F2N5O2 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide
PubChem CID112522503
Molecular FormulaC13H13F2N5O2
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide
SMILESCC(=O)Nc1cn(CC(=O)NCc2c(F)cccc2F)nn1
InChIInChI=1S/C13H13F2N5O2/c1-8(21)17-12-6-20(19-18-12)7-13(22)16-5-9-10(14)3-2-4-11(9)15/h2-4,6H,5,7H2,1H3,(H,16,22)(H,17,21)
InChIKeyXDYLXLYBNLUEFO-UHFFFAOYSA-N
XLogP0.83
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetamidotriazol-1-yl)-N-benzylacetamide
CID 112520101
2-(4-acetamidotriazol-1-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 112529383
2-(4-acetamidotriazol-1-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 112528375
2-(4-acetamidotriazol-1-yl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 112529522
2-(4-acetamidotriazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 112522032
2-(4-acetamidotriazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 112520710
N-[1-[2-[(4,6-dimethylpyrimidin-5-yl)methylamino]-2-oxoethyl]triazol-4-yl]propanamide
CID 112528702
2-(4-acetamidotriazol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 112528878
2-(4-acetamidotriazol-1-yl)-N-pyridin-3-ylacetamide
CID 112524098
N-[1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]triazol-4-yl]propanamide
CID 112522137
N-[1-[2-(2-fluoroanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112521311
(2R)-2-amino-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-3-methoxypropanamide
CID 122441064

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide?
The IUPAC name of 2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide (CID 112522503) is 2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide is CC(=O)Nc1cn(CC(=O)NCc2c(F)cccc2F)nn1.
What is the InChIKey of 2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide?
The InChIKey is XDYLXLYBNLUEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N5O2/c1-8(21)17-12-6-20(19-18-12)7-13(22)16-5-9-10(14)3-2-4-11(9)15/h2-4,6H,5,7H2,1H3,(H,16,22)(H,17,21).
What are the key properties of 2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide?
2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide has a molecular weight of 309.28 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidotriazol-1-yl)-N-[(2,6-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 112522503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).