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

C14H14N4O3 — CID 115429084

IUPAC3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1nnnc1-c1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C14H14N4O3/c1-14(2,13(19)20)8-18-12(15-16-17-18)11-7-9-5-3-4-6-10(9)21-11/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyPNSDWQACLWYVPI-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.20
Rot. Bonds4

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

3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 115429084) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID115429084
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cn1nnnc1-c1cc2ccccc2o1)C(=O)O
InChIInChI=1S/C14H14N4O3/c1-14(2,13(19)20)8-18-12(15-16-17-18)11-7-9-5-3-4-6-10(9)21-11/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyPNSDWQACLWYVPI-UHFFFAOYSA-N
XLogP2.20
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66047223
5-(1-benzofuran-2-yl)-1-methyltetrazole
CID 57215043
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]butanoic acid
CID 66041230
3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429233
2,2-dimethyl-3-[5-(1-methyltriazol-4-yl)tetrazol-1-yl]propanoic acid
CID 112735739
3-[5-(2-ethyl-5-methylpyrazol-3-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429183
3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107942147
3-[5-(2,4-difluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429102
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107526435
3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 102885720
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1262424
ethyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate
CID 154791615

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid (CID 115429084) is 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid is CC(C)(Cn1nnnc1-c1cc2ccccc2o1)C(=O)O.
What is the InChIKey of 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is PNSDWQACLWYVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-14(2,13(19)20)8-18-12(15-16-17-18)11-7-9-5-3-4-6-10(9)21-11/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 286.29 g/mol, XLogP of 2.20, 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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115429084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).