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

C13H13FN4O3 — CID 102644342

IUPAC1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESCN(C)C(=O)Cn1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN4O3/c1-17(2)10(19)7-18-12(11(13(20)21)15-16-18)8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3,(H,20,21)
InChIKeyJOIQYIWYFURWBX-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.87
Rot. Bonds4

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

1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 102644342) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
PubChem CID102644342
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESCN(C)C(=O)Cn1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN4O3/c1-17(2)10(19)7-18-12(11(13(20)21)15-16-18)8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3,(H,20,21)
InChIKeyJOIQYIWYFURWBX-UHFFFAOYSA-N
XLogP0.87
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644310
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644330
5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
CID 82208170
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644259
1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644290
5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644347
5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid
CID 102644341
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146
5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210621
ethyl 5-(4-fluorophenyl)-1-propyltriazole-4-carboxylate
CID 103105470

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid (CID 102644342) is 1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid is CN(C)C(=O)Cn1nnc(C(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is JOIQYIWYFURWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-17(2)10(19)7-18-12(11(13(20)21)15-16-18)8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid?
1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 292.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).