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

C8H6Br2N4O2S — CID 107967057

IUPAC2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1-c1cc(Br)sc1Br
InChIInChI=1S/C8H6Br2N4O2S/c1-3(8(15)16)14-7(11-12-13-14)4-2-5(9)17-6(4)10/h2-3H,1H3,(H,15,16)
InChIKeyBKZVPVBZOWDXJB-UHFFFAOYSA-N
MW382.04 g/mol
LogP2.57
Rot. Bonds3

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

2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]propanoic acid (PubChem CID 107967057) has the molecular formula C8H6Br2N4O2S and a molecular weight of 382.04 g/mol. Its IUPAC name is 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]propanoic acid
PubChem CID107967057
Molecular FormulaC8H6Br2N4O2S
Molecular Weight382.04 g/mol
Exact Mass379.86
IUPAC Name2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1-c1cc(Br)sc1Br
InChIInChI=1S/C8H6Br2N4O2S/c1-3(8(15)16)14-7(11-12-13-14)4-2-5(9)17-6(4)10/h2-3H,1H3,(H,15,16)
InChIKeyBKZVPVBZOWDXJB-UHFFFAOYSA-N
XLogP2.57
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.04
LogP ≤ 52.57
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]propanoic acid?
The IUPAC name of 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]propanoic acid (CID 107967057) is 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1-c1cc(Br)sc1Br.
What is the InChIKey of 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is BKZVPVBZOWDXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2N4O2S/c1-3(8(15)16)14-7(11-12-13-14)4-2-5(9)17-6(4)10/h2-3H,1H3,(H,15,16).
What are the key properties of 2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]propanoic acid?
2-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 382.04 g/mol, XLogP of 2.57, 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]propanoic acid is sourced from PubChem (CID 107967057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).