3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid

C11H13N5O2 — CID 66041427

IUPAC3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1Cc1ccncc1
InChIInChI=1S/C11H13N5O2/c1-8(6-11(17)18)16-10(13-14-15-16)7-9-2-4-12-5-3-9/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyIMPRDUPJJGVXHJ-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.69
Rot. Bonds5

About 3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid

3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid (PubChem CID 66041427) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid
PubChem CID66041427
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1Cc1ccncc1
InChIInChI=1S/C11H13N5O2/c1-8(6-11(17)18)16-10(13-14-15-16)7-9-2-4-12-5-3-9/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyIMPRDUPJJGVXHJ-UHFFFAOYSA-N
XLogP0.69
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid (CID 66041427) is 3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid is CC(CC(=O)O)n1nnnc1Cc1ccncc1.
What is the InChIKey of 3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid?
The InChIKey is IMPRDUPJJGVXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-8(6-11(17)18)16-10(13-14-15-16)7-9-2-4-12-5-3-9/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid?
3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid has a molecular weight of 247.26 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66041427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).