4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid

C11H12FN5O2 — CID 80541308

IUPAC4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1ccncc1F)C(=O)O
InChIInChI=1S/C11H12FN5O2/c1-7(11(18)19)3-5-17-10(14-15-16-17)8-2-4-13-6-9(8)12/h2,4,6-7H,3,5H2,1H3,(H,18,19)
InChIKeyKDWFUBHEQPOHBE-UHFFFAOYSA-N
MW265.25 g/mol
LogP0.99
Rot. Bonds5

About 4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid

4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 80541308) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is 4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID80541308
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(CCn1nnnc1-c1ccncc1F)C(=O)O
InChIInChI=1S/C11H12FN5O2/c1-7(11(18)19)3-5-17-10(14-15-16-17)8-2-4-13-6-9(8)12/h2,4,6-7H,3,5H2,1H3,(H,18,19)
InChIKeyKDWFUBHEQPOHBE-UHFFFAOYSA-N
XLogP0.99
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid (CID 80541308) is 4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid is CC(CCn1nnnc1-c1ccncc1F)C(=O)O.
What is the InChIKey of 4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is KDWFUBHEQPOHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-7(11(18)19)3-5-17-10(14-15-16-17)8-2-4-13-6-9(8)12/h2,4,6-7H,3,5H2,1H3,(H,18,19).
What are the key properties of 4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid?
4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 265.25 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluoro-4-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 80541308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).