5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid

C8H10F2N4O3 — CID 102644742

IUPAC5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(C)C(=O)Cn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C8H10F2N4O3/c1-13(2)4(15)3-14-6(7(9)10)5(8(16)17)11-12-14/h7H,3H2,1-2H3,(H,16,17)
InChIKeyPJTJOJAZSJPBJF-UHFFFAOYSA-N
MW248.19 g/mol
LogP0.00
Rot. Bonds4

About 5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid

5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 102644742) has the molecular formula C8H10F2N4O3 and a molecular weight of 248.19 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID102644742
Molecular FormulaC8H10F2N4O3
Molecular Weight248.19 g/mol
Exact Mass248.07
IUPAC Name5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(C)C(=O)Cn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C8H10F2N4O3/c1-13(2)4(15)3-14-6(7(9)10)5(8(16)17)11-12-14/h7H,3H2,1-2H3,(H,16,17)
InChIKeyPJTJOJAZSJPBJF-UHFFFAOYSA-N
XLogP0.00
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 102644742) is 5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid is CN(C)C(=O)Cn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is PJTJOJAZSJPBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N4O3/c1-13(2)4(15)3-14-6(7(9)10)5(8(16)17)11-12-14/h7H,3H2,1-2H3,(H,16,17).
What are the key properties of 5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid?
5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 248.19 g/mol, XLogP of 0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102644742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).