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

C10H11N5O2S — CID 79310698

IUPAC1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(Cc3cscn3)C2)nn1
InChIInChI=1S/C10H11N5O2S/c16-10(17)9-4-15(13-12-9)8-2-14(3-8)1-7-5-18-6-11-7/h4-6,8H,1-3H2,(H,16,17)
InChIKeyKDZQRNJHJXLMJM-UHFFFAOYSA-N
MW265.30 g/mol
LogP0.49
Rot. Bonds4

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

1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79310698) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is 1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79310698
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Name1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(Cc3cscn3)C2)nn1
InChIInChI=1S/C10H11N5O2S/c16-10(17)9-4-15(13-12-9)8-2-14(3-8)1-7-5-18-6-11-7/h4-6,8H,1-3H2,(H,16,17)
InChIKeyKDZQRNJHJXLMJM-UHFFFAOYSA-N
XLogP0.49
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79310698) is 1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(Cc3cscn3)C2)nn1.
What is the InChIKey of 1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is KDZQRNJHJXLMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c16-10(17)9-4-15(13-12-9)8-2-14(3-8)1-7-5-18-6-11-7/h4-6,8H,1-3H2,(H,16,17).
What are the key properties of 1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 265.30 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-thiazol-4-ylmethyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79310698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).