3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid

C13H12N4O3 — CID 66041230

IUPAC3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1cc2ccccc2o1
InChIInChI=1S/C13H12N4O3/c1-8(6-12(18)19)17-13(14-15-16-17)11-7-9-4-2-3-5-10(9)20-11/h2-5,7-8H,6H2,1H3,(H,18,19)
InChIKeySLVKLZIBOHAMFZ-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.12
Rot. Bonds4

About 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid

3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid (PubChem CID 66041230) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid
PubChem CID66041230
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1nnnc1-c1cc2ccccc2o1
InChIInChI=1S/C13H12N4O3/c1-8(6-12(18)19)17-13(14-15-16-17)11-7-9-4-2-3-5-10(9)20-11/h2-5,7-8H,6H2,1H3,(H,18,19)
InChIKeySLVKLZIBOHAMFZ-UHFFFAOYSA-N
XLogP2.12
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid (CID 66041230) is 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid is CC(CC(=O)O)n1nnnc1-c1cc2ccccc2o1.
What is the InChIKey of 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid?
The InChIKey is SLVKLZIBOHAMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-8(6-12(18)19)17-13(14-15-16-17)11-7-9-4-2-3-5-10(9)20-11/h2-5,7-8H,6H2,1H3,(H,18,19).
What are the key properties of 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid?
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid has a molecular weight of 272.26 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66041230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).