2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid

C9H9BrN4O2S — CID 66040997

IUPAC2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1-c1ccc(Br)s1
InChIInChI=1S/C9H9BrN4O2S/c1-9(2,8(15)16)14-7(11-12-13-14)5-3-4-6(10)17-5/h3-4H,1-2H3,(H,15,16)
InChIKeyIFXDBMCQTYFSTM-UHFFFAOYSA-N
MW317.17 g/mol
LogP1.98
Rot. Bonds3

About 2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid

2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid (PubChem CID 66040997) has the molecular formula C9H9BrN4O2S and a molecular weight of 317.17 g/mol. Its IUPAC name is 2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
PubChem CID66040997
Molecular FormulaC9H9BrN4O2S
Molecular Weight317.17 g/mol
Exact Mass315.96
IUPAC Name2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1nnnc1-c1ccc(Br)s1
InChIInChI=1S/C9H9BrN4O2S/c1-9(2,8(15)16)14-7(11-12-13-14)5-3-4-6(10)17-5/h3-4H,1-2H3,(H,15,16)
InChIKeyIFXDBMCQTYFSTM-UHFFFAOYSA-N
XLogP1.98
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid (CID 66040997) is 2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1nnnc1-c1ccc(Br)s1.
What is the InChIKey of 2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is IFXDBMCQTYFSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O2S/c1-9(2,8(15)16)14-7(11-12-13-14)5-3-4-6(10)17-5/h3-4H,1-2H3,(H,15,16).
What are the key properties of 2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid?
2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 317.17 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromothiophen-2-yl)tetrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 66040997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).