5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid

C11H11FN4O2 — CID 177220991

IUPAC5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid
SMILESC[C@@H](c1ccc(F)cc1)n1nnc(C(=O)O)c1N
InChIInChI=1S/C11H11FN4O2/c1-6(7-2-4-8(12)5-3-7)16-10(13)9(11(17)18)14-15-16/h2-6H,13H2,1H3,(H,17,18)/t6-/m0/s1
InChIKeyCGGZUCQIOJUPOZ-LURJTMIESA-N
MW250.23 g/mol
LogP1.31
Rot. Bonds3

About 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid

5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid (PubChem CID 177220991) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid
PubChem CID177220991
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid
SMILESC[C@@H](c1ccc(F)cc1)n1nnc(C(=O)O)c1N
InChIInChI=1S/C11H11FN4O2/c1-6(7-2-4-8(12)5-3-7)16-10(13)9(11(17)18)14-15-16/h2-6H,13H2,1H3,(H,17,18)/t6-/m0/s1
InChIKeyCGGZUCQIOJUPOZ-LURJTMIESA-N
XLogP1.31
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid (CID 177220991) is 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid is C[C@@H](c1ccc(F)cc1)n1nnc(C(=O)O)c1N.
What is the InChIKey of 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is CGGZUCQIOJUPOZ-LURJTMIESA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-6(7-2-4-8(12)5-3-7)16-10(13)9(11(17)18)14-15-16/h2-6H,13H2,1H3,(H,17,18)/t6-/m0/s1.
What are the key properties of 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid?
5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(1S)-1-(4-fluorophenyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 177220991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).