3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid

C12H15BrN4O2S — CID 107967112

IUPAC3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)n1nnnc1-c1csc(Br)c1
InChIInChI=1S/C12H15BrN4O2S/c1-12(2,3)8(5-10(18)19)17-11(14-15-16-17)7-4-9(13)20-6-7/h4,6,8H,5H2,1-3H3,(H,18,19)
InChIKeyZHKDRRISDKOBPM-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.23
Rot. Bonds4

About 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid

3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid (PubChem CID 107967112) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid
PubChem CID107967112
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)n1nnnc1-c1csc(Br)c1
InChIInChI=1S/C12H15BrN4O2S/c1-12(2,3)8(5-10(18)19)17-11(14-15-16-17)7-4-9(13)20-6-7/h4,6,8H,5H2,1-3H3,(H,18,19)
InChIKeyZHKDRRISDKOBPM-UHFFFAOYSA-N
XLogP3.23
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4-methylpentanoic acid
CID 107967109
4,4-dimethyl-3-(5-pyridazin-4-yltetrazol-1-yl)pentanoic acid
CID 104673113
2-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
CID 107967072
3-[5-(5-fluoro-2-pyridinyl)tetrazol-1-yl]-4,4-dimethylpentanoic acid
CID 104643323
1-[[5-(5-bromothiophen-3-yl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 107967099
3-[5-(3,5-dimethylphenyl)tetrazol-1-yl]butanoic acid
CID 66041030
3-[5-(1-methoxyethyl)tetrazol-1-yl]-4,4-dimethylpentanoic acid
CID 113374865
3-[5-(5-iodothiophen-3-yl)tetrazol-1-yl]-2-methylbutanoic acid
CID 113416699
3-[5-(2-methyl-4-pyridinyl)tetrazol-1-yl]hexanoic acid
CID 106754449
2-[5-(3-bromo-5-chlorophenyl)tetrazol-1-yl]propanoic acid
CID 114018790
3-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butanoic acid
CID 66042629
3-[5-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]butanoic acid
CID 66042627

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid (CID 107967112) is 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid is CC(C)(C)C(CC(=O)O)n1nnnc1-c1csc(Br)c1.
What is the InChIKey of 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid?
The InChIKey is ZHKDRRISDKOBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-12(2,3)8(5-10(18)19)17-11(14-15-16-17)7-4-9(13)20-6-7/h4,6,8H,5H2,1-3H3,(H,18,19).
What are the key properties of 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid?
3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid has a molecular weight of 359.25 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-bromothiophen-3-yl)tetrazol-1-yl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107967112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).