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

C13H13FN4O3 — CID 102644310

IUPAC1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESCCNC(=O)Cn1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN4O3/c1-2-15-10(19)7-18-12(11(13(20)21)16-17-18)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H,15,19)(H,20,21)
InChIKeyFUEHHXSOKLGLDU-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.92
Rot. Bonds5

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

1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 102644310) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
PubChem CID102644310
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESCCNC(=O)Cn1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN4O3/c1-2-15-10(19)7-18-12(11(13(20)21)16-17-18)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H,15,19)(H,20,21)
InChIKeyFUEHHXSOKLGLDU-UHFFFAOYSA-N
XLogP0.92
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644342
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-(3-methylbutyl)triazole-4-carboxylic acid
CID 82208170
5-(4-fluorophenyl)-1-pentan-3-yltriazole-4-carboxylic acid
CID 102644341
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644330
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146
5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 94946264
1-[3-(ethylamino)-3-oxopropyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 102642507
5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210621

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid (CID 102644310) is 1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid is CCNC(=O)Cn1nnc(C(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is FUEHHXSOKLGLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-2-15-10(19)7-18-12(11(13(20)21)16-17-18)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid?
1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 292.27 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).