3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid

C11H8F3N3O3 — CID 82197346

IUPAC3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nnc(CO)c2C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)9-8(5-18)15-16-17(9)7-3-1-2-6(4-7)10(19)20/h1-4,18H,5H2,(H,19,20)
InChIKeyITXAPVYFRQWIAC-UHFFFAOYSA-N
MW287.20 g/mol
LogP1.48
Rot. Bonds3

About 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid

3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid (PubChem CID 82197346) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid
PubChem CID82197346
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nnc(CO)c2C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O3/c12-11(13,14)9-8(5-18)15-16-17(9)7-3-1-2-6(4-7)10(19)20/h1-4,18H,5H2,(H,19,20)
InChIKeyITXAPVYFRQWIAC-UHFFFAOYSA-N
XLogP1.48
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid (CID 82197346) is 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nnc(CO)c2C(F)(F)F)c1.
What is the InChIKey of 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid?
The InChIKey is ITXAPVYFRQWIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c12-11(13,14)9-8(5-18)15-16-17(9)7-3-1-2-6(4-7)10(19)20/h1-4,18H,5H2,(H,19,20).
What are the key properties of 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid?
3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid has a molecular weight of 287.20 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-5-(trifluoromethyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 82197346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).