1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid

C11H12N4O2S — CID 79309203

IUPAC1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(Cc3ccsc3)C2)nn1
InChIInChI=1S/C11H12N4O2S/c16-11(17)10-6-15(13-12-10)9-4-14(5-9)3-8-1-2-18-7-8/h1-2,6-7,9H,3-5H2,(H,16,17)
InChIKeyYKKVFIUDNCIQLB-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.09
Rot. Bonds4

About 1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79309203) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79309203
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(Cc3ccsc3)C2)nn1
InChIInChI=1S/C11H12N4O2S/c16-11(17)10-6-15(13-12-10)9-4-14(5-9)3-8-1-2-18-7-8/h1-2,6-7,9H,3-5H2,(H,16,17)
InChIKeyYKKVFIUDNCIQLB-UHFFFAOYSA-N
XLogP1.09
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79309203) is 1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(Cc3ccsc3)C2)nn1.
What is the InChIKey of 1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is YKKVFIUDNCIQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c16-11(17)10-6-15(13-12-10)9-4-14(5-9)3-8-1-2-18-7-8/h1-2,6-7,9H,3-5H2,(H,16,17).
What are the key properties of 1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(thiophen-3-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79309203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).