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

C9H8Br2N4O2S — CID 107967060

IUPAC2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1-c1cc(Br)sc1Br
InChIInChI=1S/C9H8Br2N4O2S/c1-9(2,8(16)17)15-7(12-13-14-15)4-3-5(10)18-6(4)11/h3H,1-2H3,(H,16,17)
InChIKeyGKHITBJAWLYXIN-UHFFFAOYSA-N
MW396.06 g/mol
LogP2.75
Rot. Bonds3

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

2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 107967060) has the molecular formula C9H8Br2N4O2S and a molecular weight of 396.06 g/mol. Its IUPAC name is 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID107967060
Molecular FormulaC9H8Br2N4O2S
Molecular Weight396.06 g/mol
Exact Mass393.87
IUPAC Name2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1-c1cc(Br)sc1Br
InChIInChI=1S/C9H8Br2N4O2S/c1-9(2,8(16)17)15-7(12-13-14-15)4-3-5(10)18-6(4)11/h3H,1-2H3,(H,16,17)
InChIKeyGKHITBJAWLYXIN-UHFFFAOYSA-N
XLogP2.75
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.06
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid (CID 107967060) is 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1nnnc1-c1cc(Br)sc1Br.
What is the InChIKey of 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is GKHITBJAWLYXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2N4O2S/c1-9(2,8(16)17)15-7(12-13-14-15)4-3-5(10)18-6(4)11/h3H,1-2H3,(H,16,17).
What are the key properties of 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid?
2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 396.06 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 107967060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).