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

C14H14F3N3O2 — CID 135260200

IUPAC2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2C(C)C(=O)O)n1
InChIInChI=1S/C14H14F3N3O2/c1-8-6-18-20(19-8)7-10-5-11(14(15,16)17)3-4-12(10)9(2)13(21)22/h3-6,9H,7H2,1-2H3,(H,21,22)
InChIKeyQOARSRCWULSOQC-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.84
Rot. Bonds4

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

2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 135260200) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID135260200
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2C(C)C(=O)O)n1
InChIInChI=1S/C14H14F3N3O2/c1-8-6-18-20(19-8)7-10-5-11(14(15,16)17)3-4-12(10)9(2)13(21)22/h3-6,9H,7H2,1-2H3,(H,21,22)
InChIKeyQOARSRCWULSOQC-UHFFFAOYSA-N
XLogP2.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid (CID 135260200) is 2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid is Cc1cnn(Cc2cc(C(F)(F)F)ccc2C(C)C(=O)O)n1.
What is the InChIKey of 2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is QOARSRCWULSOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-8-6-18-20(19-8)7-10-5-11(14(15,16)17)3-4-12(10)9(2)13(21)22/h3-6,9H,7H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid?
2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 313.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 135260200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).