2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid

C12H16N4O2S — CID 79818650

IUPAC2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1cscc1C
InChIInChI=1S/C12H16N4O2S/c1-4-12(5-2,11(17)18)16-10(13-14-15-16)9-7-19-6-8(9)3/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyDTWSJBOOZUIFRW-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.31
Rot. Bonds5

About 2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid

2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid (PubChem CID 79818650) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid
PubChem CID79818650
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid
SMILESCCC(CC)(C(=O)O)n1nnnc1-c1cscc1C
InChIInChI=1S/C12H16N4O2S/c1-4-12(5-2,11(17)18)16-10(13-14-15-16)9-7-19-6-8(9)3/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyDTWSJBOOZUIFRW-UHFFFAOYSA-N
XLogP2.31
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid?
The IUPAC name of 2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid (CID 79818650) is 2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid is CCC(CC)(C(=O)O)n1nnnc1-c1cscc1C.
What is the InChIKey of 2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid?
The InChIKey is DTWSJBOOZUIFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-4-12(5-2,11(17)18)16-10(13-14-15-16)9-7-19-6-8(9)3/h6-7H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid?
2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid has a molecular weight of 280.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[5-(4-methylthiophen-3-yl)tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 79818650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).