3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid

C11H9FN4O2 — CID 62076339

IUPAC3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-n2nnnc2C2CC2)c1
InChIInChI=1S/C11H9FN4O2/c12-8-4-3-7(11(17)18)5-9(8)16-10(6-1-2-6)13-14-15-16/h3-6H,1-2H2,(H,17,18)
InChIKeyMVTVYNTYYKXQJU-UHFFFAOYSA-N
MW248.22 g/mol
LogP1.38
Rot. Bonds3

About 3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid

3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid (PubChem CID 62076339) has the molecular formula C11H9FN4O2 and a molecular weight of 248.22 g/mol. Its IUPAC name is 3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid
PubChem CID62076339
Molecular FormulaC11H9FN4O2
Molecular Weight248.22 g/mol
Exact Mass248.07
IUPAC Name3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-n2nnnc2C2CC2)c1
InChIInChI=1S/C11H9FN4O2/c12-8-4-3-7(11(17)18)5-9(8)16-10(6-1-2-6)13-14-15-16/h3-6H,1-2H2,(H,17,18)
InChIKeyMVTVYNTYYKXQJU-UHFFFAOYSA-N
XLogP1.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid?
The IUPAC name of 3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid (CID 62076339) is 3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(-n2nnnc2C2CC2)c1.
What is the InChIKey of 3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid?
The InChIKey is MVTVYNTYYKXQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O2/c12-8-4-3-7(11(17)18)5-9(8)16-10(6-1-2-6)13-14-15-16/h3-6H,1-2H2,(H,17,18).
What are the key properties of 3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid?
3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid has a molecular weight of 248.22 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyltetrazol-1-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 62076339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).