3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid

C14H18N4O2 — CID 115429233

IUPAC3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(-c2nnnn2CC(C)(C)C(=O)O)cc1C
InChIInChI=1S/C14H18N4O2/c1-9-5-6-11(7-10(9)2)12-15-16-17-18(12)8-14(3,4)13(19)20/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeyOYZMDTQFEJPCQC-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.07
Rot. Bonds4

About 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid

3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 115429233) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
PubChem CID115429233
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(-c2nnnn2CC(C)(C)C(=O)O)cc1C
InChIInChI=1S/C14H18N4O2/c1-9-5-6-11(7-10(9)2)12-15-16-17-18(12)8-14(3,4)13(19)20/h5-7H,8H2,1-4H3,(H,19,20)
InChIKeyOYZMDTQFEJPCQC-UHFFFAOYSA-N
XLogP2.07
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(3-fluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 113308371
3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2-methylpropanoic acid
CID 66047221
3-[5-(2,4-difluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429102
3-[5-(2,4-dibromophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107942147
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-(3-ethyl-1-methylpyrazol-5-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429274
3-[5-(1-benzofuran-2-yl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429084
3-[5-(2-fluoro-4-methoxyphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 102885720
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107526435
2-methyl-2-[[5-(2-methyl-4-pyridinyl)tetrazol-1-yl]methyl]butanoic acid
CID 106754447
2-[5-[3-(2,2,4,4-tetramethylpentan-3-yloxy)phenyl]tetrazol-1-yl]acetic acid
CID 139800095

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid (CID 115429233) is 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid is Cc1ccc(-c2nnnn2CC(C)(C)C(=O)O)cc1C.
What is the InChIKey of 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is OYZMDTQFEJPCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-5-6-11(7-10(9)2)12-15-16-17-18(12)8-14(3,4)13(19)20/h5-7H,8H2,1-4H3,(H,19,20).
What are the key properties of 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid?
3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115429233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).