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

C8H6Cl2N4O2S — CID 107967062

IUPAC3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nnnc1-c1cc(Cl)sc1Cl
InChIInChI=1S/C8H6Cl2N4O2S/c9-5-3-4(7(10)17-5)8-11-12-13-14(8)2-1-6(15)16/h3H,1-2H2,(H,15,16)
InChIKeyPBEUPSOXYRIFHD-UHFFFAOYSA-N
MW293.14 g/mol
LogP2.18
Rot. Bonds4

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

3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid (PubChem CID 107967062) has the molecular formula C8H6Cl2N4O2S and a molecular weight of 293.14 g/mol. Its IUPAC name is 3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid
PubChem CID107967062
Molecular FormulaC8H6Cl2N4O2S
Molecular Weight293.14 g/mol
Exact Mass291.96
IUPAC Name3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1nnnc1-c1cc(Cl)sc1Cl
InChIInChI=1S/C8H6Cl2N4O2S/c9-5-3-4(7(10)17-5)8-11-12-13-14(8)2-1-6(15)16/h3H,1-2H2,(H,15,16)
InChIKeyPBEUPSOXYRIFHD-UHFFFAOYSA-N
XLogP2.18
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid (CID 107967062) is 3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid is O=C(O)CCn1nnnc1-c1cc(Cl)sc1Cl.
What is the InChIKey of 3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid?
The InChIKey is PBEUPSOXYRIFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N4O2S/c9-5-3-4(7(10)17-5)8-11-12-13-14(8)2-1-6(15)16/h3H,1-2H2,(H,15,16).
What are the key properties of 3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid?
3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid has a molecular weight of 293.14 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-dichlorothiophen-3-yl)tetrazol-1-yl]propanoic acid is sourced from PubChem (CID 107967062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).