3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid

C13H14FN3O2 — CID 107460956

IUPAC3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid
SMILESCc1ccc(F)cc1Cn1cc(CCC(=O)O)nn1
InChIInChI=1S/C13H14FN3O2/c1-9-2-3-11(14)6-10(9)7-17-8-12(15-16-17)4-5-13(18)19/h2-3,6,8H,4-5,7H2,1H3,(H,18,19)
InChIKeyDPRUQQSHAPVHOF-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.79
Rot. Bonds5

About 3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid

3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107460956) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid
PubChem CID107460956
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid
SMILESCc1ccc(F)cc1Cn1cc(CCC(=O)O)nn1
InChIInChI=1S/C13H14FN3O2/c1-9-2-3-11(14)6-10(9)7-17-8-12(15-16-17)4-5-13(18)19/h2-3,6,8H,4-5,7H2,1H3,(H,18,19)
InChIKeyDPRUQQSHAPVHOF-UHFFFAOYSA-N
XLogP1.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid (CID 107460956) is 3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid is Cc1ccc(F)cc1Cn1cc(CCC(=O)O)nn1.
What is the InChIKey of 3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is DPRUQQSHAPVHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-9-2-3-11(14)6-10(9)7-17-8-12(15-16-17)4-5-13(18)19/h2-3,6,8H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 263.27 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).