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

C13H12N4O3 — CID 66047223

IUPAC3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1nnnc1-c1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C13H12N4O3/c1-8(13(18)19)7-17-12(14-15-16-17)11-6-9-4-2-3-5-10(9)20-11/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyZHYBWSBVZNSXTR-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.81
Rot. Bonds4

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

3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 66047223) 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID66047223
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1nnnc1-c1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C13H12N4O3/c1-8(13(18)19)7-17-12(14-15-16-17)11-6-9-4-2-3-5-10(9)20-11/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyZHYBWSBVZNSXTR-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429084
3-[5-(furan-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66046032
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid
CID 66041230
5-(1-benzofuran-2-yl)-1-methyltetrazole
CID 57215043
3-[5-(4-methoxyphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66045094
3-[5-(2-fluoro-5-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66046518
3-[5-(2,6-dimethyl-3-pyridinyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66046506
3-[5-(4-chlorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66047456
3-[5-(4-bromo-2-methylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66046757
2-methyl-3-(5-pyrazolo[1,5-a]pyridin-3-yltetrazol-1-yl)propanoic acid
CID 103123576
3-[5-(3-chloro-2-fluorophenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 81262480
3-[5-(6-fluoro-1-benzothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
CID 81106872

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid (CID 66047223) is 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid is CC(Cn1nnnc1-c1cc2ccccc2o1)C(=O)O.
What is the InChIKey of 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is ZHYBWSBVZNSXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-8(13(18)19)7-17-12(14-15-16-17)11-6-9-4-2-3-5-10(9)20-11/h2-6,8H,7H2,1H3,(H,18,19).
What are the key properties of 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 272.26 g/mol, XLogP of 1.81, 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]-2-methylpropanoic acid is sourced from PubChem (CID 66047223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).