3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid

C11H12BrN5O2 — CID 107526445

IUPAC3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)n1nnnc1-c1ncccc1Br
InChIInChI=1S/C11H12BrN5O2/c1-6(11(18)19)7(2)17-10(14-15-16-17)9-8(12)4-3-5-13-9/h3-7H,1-2H3,(H,18,19)
InChIKeyFXMCCOFEUWUTBI-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.78
Rot. Bonds4

About 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid

3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid (PubChem CID 107526445) has the molecular formula C11H12BrN5O2 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid
PubChem CID107526445
Molecular FormulaC11H12BrN5O2
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)n1nnnc1-c1ncccc1Br
InChIInChI=1S/C11H12BrN5O2/c1-6(11(18)19)7(2)17-10(14-15-16-17)9-8(12)4-3-5-13-9/h3-7H,1-2H3,(H,18,19)
InChIKeyFXMCCOFEUWUTBI-UHFFFAOYSA-N
XLogP1.78
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]hexanoic acid
CID 107526441
2-methyl-3-[5-(2-methyl-1,3-thiazol-5-yl)tetrazol-1-yl]butanoic acid
CID 114031520
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 107526435
2-methyl-3-[5-(3-methylthiophen-2-yl)tetrazol-1-yl]butanoic acid
CID 113416689
1-[[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 107526438
3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
CID 113416699
2-methyl-3-(5-pyrazolo[1,5-a]pyrazin-3-yltetrazol-1-yl)butanoic acid
CID 103123623
2-[[5-(3-bromo-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107519590
2-[5-(2,3-dimethylphenyl)tetrazol-1-yl]propanoic acid
CID 66040988
2-[5-(3-bromophenyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 82225942
2-[5-(4-bromo-3-fluorophenyl)tetrazol-1-yl]propanoic acid
CID 66042578
2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]propanoic acid
CID 107517070

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid (CID 107526445) is 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid is CC(C(=O)O)C(C)n1nnnc1-c1ncccc1Br.
What is the InChIKey of 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid?
The InChIKey is FXMCCOFEUWUTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O2/c1-6(11(18)19)7(2)17-10(14-15-16-17)9-8(12)4-3-5-13-9/h3-7H,1-2H3,(H,18,19).
What are the key properties of 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid?
3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid has a molecular weight of 326.15 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromo-2-pyridinyl)tetrazol-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 107526445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).