3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid

C16H12FN3O3 — CID 94937794

IUPAC3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nnc(CO)c2-c2ccccc2F)c1
InChIInChI=1S/C16H12FN3O3/c17-13-7-2-1-6-12(13)15-14(9-21)18-19-20(15)11-5-3-4-10(8-11)16(22)23/h1-8,21H,9H2,(H,22,23)
InChIKeyLFLRIOSUNKXHPW-UHFFFAOYSA-N
MW313.29 g/mol
LogP2.26
Rot. Bonds4

About 3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid

3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid (PubChem CID 94937794) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is 3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid
PubChem CID94937794
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2nnc(CO)c2-c2ccccc2F)c1
InChIInChI=1S/C16H12FN3O3/c17-13-7-2-1-6-12(13)15-14(9-21)18-19-20(15)11-5-3-4-10(8-11)16(22)23/h1-8,21H,9H2,(H,22,23)
InChIKeyLFLRIOSUNKXHPW-UHFFFAOYSA-N
XLogP2.26
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid (CID 94937794) is 3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2nnc(CO)c2-c2ccccc2F)c1.
What is the InChIKey of 3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid?
The InChIKey is LFLRIOSUNKXHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c17-13-7-2-1-6-12(13)15-14(9-21)18-19-20(15)11-5-3-4-10(8-11)16(22)23/h1-8,21H,9H2,(H,22,23).
What are the key properties of 3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid?
3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid has a molecular weight of 313.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 94937794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).