3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid

C14H14F3N3O2 — CID 126720544

IUPAC3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cn(Cc2cc(C(F)(F)F)ccc2CCC(=O)O)nn1
InChIInChI=1S/C14H14F3N3O2/c1-9-7-20(19-18-9)8-11-6-12(14(15,16)17)4-2-10(11)3-5-13(21)22/h2,4,6-7H,3,5,8H2,1H3,(H,21,22)
InChIKeyGNJGXWDZPDLQFE-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.67
Rot. Bonds5

About 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid

3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 126720544) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID126720544
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cn(Cc2cc(C(F)(F)F)ccc2CCC(=O)O)nn1
InChIInChI=1S/C14H14F3N3O2/c1-9-7-20(19-18-9)8-11-6-12(14(15,16)17)4-2-10(11)3-5-13(21)22/h2,4,6-7H,3,5,8H2,1H3,(H,21,22)
InChIKeyGNJGXWDZPDLQFE-UHFFFAOYSA-N
XLogP2.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid (CID 126720544) is 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid is Cc1cn(Cc2cc(C(F)(F)F)ccc2CCC(=O)O)nn1.
What is the InChIKey of 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is GNJGXWDZPDLQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-9-7-20(19-18-9)8-11-6-12(14(15,16)17)4-2-10(11)3-5-13(21)22/h2,4,6-7H,3,5,8H2,1H3,(H,21,22).
What are the key properties of 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 313.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 126720544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).