3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid

C9H9BrN4O2S — CID 79996347

IUPAC3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid
SMILESCc1cc(-c2nnnn2CCC(=O)O)sc1Br
InChIInChI=1S/C9H9BrN4O2S/c1-5-4-6(17-8(5)10)9-11-12-13-14(9)3-2-7(15)16/h4H,2-3H2,1H3,(H,15,16)
InChIKeyLCBKPLZQCNYCLO-UHFFFAOYSA-N
MW317.17 g/mol
LogP1.95
Rot. Bonds4

About 3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid

3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid (PubChem CID 79996347) has the molecular formula C9H9BrN4O2S and a molecular weight of 317.17 g/mol. Its IUPAC name is 3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid
PubChem CID79996347
Molecular FormulaC9H9BrN4O2S
Molecular Weight317.17 g/mol
Exact Mass315.96
IUPAC Name3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid
SMILESCc1cc(-c2nnnn2CCC(=O)O)sc1Br
InChIInChI=1S/C9H9BrN4O2S/c1-5-4-6(17-8(5)10)9-11-12-13-14(9)3-2-7(15)16/h4H,2-3H2,1H3,(H,15,16)
InChIKeyLCBKPLZQCNYCLO-UHFFFAOYSA-N
XLogP1.95
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid (CID 79996347) is 3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid is Cc1cc(-c2nnnn2CCC(=O)O)sc1Br.
What is the InChIKey of 3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is LCBKPLZQCNYCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O2S/c1-5-4-6(17-8(5)10)9-11-12-13-14(9)3-2-7(15)16/h4H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid?
3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 317.17 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 79996347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).