3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid

C17H15FN4O2 — CID 71299891

IUPAC3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid
SMILESCC(C)c1nnnn1-c1cc(C(=O)O)cc(-c2ccccc2F)c1
InChIInChI=1S/C17H15FN4O2/c1-10(2)16-19-20-21-22(16)13-8-11(7-12(9-13)17(23)24)14-5-3-4-6-15(14)18/h3-10H,1-2H3,(H,23,24)
InChIKeyOVAUJVKCTKBWRO-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.29
Rot. Bonds4

About 3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid

3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid (PubChem CID 71299891) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid
PubChem CID71299891
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid
SMILESCC(C)c1nnnn1-c1cc(C(=O)O)cc(-c2ccccc2F)c1
InChIInChI=1S/C17H15FN4O2/c1-10(2)16-19-20-21-22(16)13-8-11(7-12(9-13)17(23)24)14-5-3-4-6-15(14)18/h3-10H,1-2H3,(H,23,24)
InChIKeyOVAUJVKCTKBWRO-UHFFFAOYSA-N
XLogP3.29
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid?
The IUPAC name of 3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid (CID 71299891) is 3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid is CC(C)c1nnnn1-c1cc(C(=O)O)cc(-c2ccccc2F)c1.
What is the InChIKey of 3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid?
The InChIKey is OVAUJVKCTKBWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-10(2)16-19-20-21-22(16)13-8-11(7-12(9-13)17(23)24)14-5-3-4-6-15(14)18/h3-10H,1-2H3,(H,23,24).
What are the key properties of 3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid?
3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid has a molecular weight of 326.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid is sourced from PubChem (CID 71299891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).