2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid

C8H7ClN4O2S — CID 66041187

IUPAC2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1-c1ccc(Cl)s1
InChIInChI=1S/C8H7ClN4O2S/c1-4(8(14)15)13-7(10-11-12-13)5-2-3-6(9)16-5/h2-4H,1H3,(H,14,15)
InChIKeyJKAJTGOKGHPGHH-UHFFFAOYSA-N
MW258.69 g/mol
LogP1.70
Rot. Bonds3

About 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid

2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid (PubChem CID 66041187) has the molecular formula C8H7ClN4O2S and a molecular weight of 258.69 g/mol. Its IUPAC name is 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid
PubChem CID66041187
Molecular FormulaC8H7ClN4O2S
Molecular Weight258.69 g/mol
Exact Mass258.00
IUPAC Name2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nnnc1-c1ccc(Cl)s1
InChIInChI=1S/C8H7ClN4O2S/c1-4(8(14)15)13-7(10-11-12-13)5-2-3-6(9)16-5/h2-4H,1H3,(H,14,15)
InChIKeyJKAJTGOKGHPGHH-UHFFFAOYSA-N
XLogP1.70
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.69
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid (CID 66041187) is 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid is CC(C(=O)O)n1nnnc1-c1ccc(Cl)s1.
What is the InChIKey of 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is JKAJTGOKGHPGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2S/c1-4(8(14)15)13-7(10-11-12-13)5-2-3-6(9)16-5/h2-4H,1H3,(H,14,15).
What are the key properties of 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid?
2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 258.69 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chlorothiophen-2-yl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 66041187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).