1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid

C13H13FN4O3 — CID 102644290

IUPAC1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESCC(=O)NCCn1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN4O3/c1-8(19)15-6-7-18-12(11(13(20)21)16-17-18)9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,19)(H,20,21)
InChIKeySQIQNSMIJZHMMB-UHFFFAOYSA-N
MW292.27 g/mol
LogP0.92
Rot. Bonds5

About 1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid

1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 102644290) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
PubChem CID102644290
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
SMILESCC(=O)NCCn1nnc(C(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C13H13FN4O3/c1-8(19)15-6-7-18-12(11(13(20)21)16-17-18)9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,19)(H,20,21)
InChIKeySQIQNSMIJZHMMB-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
5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
CID 82208170
1-[2-(ethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644310
1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644342
1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid
CID 103115359
1-(cyclopropylmethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644330
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
1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid
CID 62058960
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid (CID 102644290) is 1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid is CC(=O)NCCn1nnc(C(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of 1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is SQIQNSMIJZHMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-8(19)15-6-7-18-12(11(13(20)21)16-17-18)9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid?
1-(2-acetamidoethyl)-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-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).