2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid

C13H14FN3O2 — CID 82485865

IUPAC2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
SMILESCC(C)c1nc(CC(=O)O)n(-c2cccc(F)c2)n1
InChIInChI=1S/C13H14FN3O2/c1-8(2)13-15-11(7-12(18)19)17(16-13)10-5-3-4-9(14)6-10/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyBHIULEGXTZIRAU-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.16
Rot. Bonds4

About 2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid

2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid (PubChem CID 82485865) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
PubChem CID82485865
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
SMILESCC(C)c1nc(CC(=O)O)n(-c2cccc(F)c2)n1
InChIInChI=1S/C13H14FN3O2/c1-8(2)13-15-11(7-12(18)19)17(16-13)10-5-3-4-9(14)6-10/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyBHIULEGXTZIRAU-UHFFFAOYSA-N
XLogP2.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82483970
2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82488792
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
2-[1-(3-fluorophenyl)-5-methoxypyrazol-4-yl]acetic acid
CID 115069042
2-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-1-yl)phenyl]acetic acid
CID 82514135
3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid
CID 82488789
2-[3-(3-fluorophenyl)-5-methylimidazol-4-yl]acetic acid
CID 82475767
(3S,4S)-1-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953108
N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119548308
N-(2-amino-2-ethylbutyl)-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119641238
N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119548307
(4-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119374320

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid (CID 82485865) is 2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid is CC(C)c1nc(CC(=O)O)n(-c2cccc(F)c2)n1.
What is the InChIKey of 2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is BHIULEGXTZIRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-8(2)13-15-11(7-12(18)19)17(16-13)10-5-3-4-9(14)6-10/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid?
2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 263.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 82485865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).