3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid

C12H13N3O2S — CID 107296493

IUPAC3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(CC3CCSC3)c2c1
InChIInChI=1S/C12H13N3O2S/c16-12(17)9-1-2-10-11(5-9)15(14-13-10)6-8-3-4-18-7-8/h1-2,5,8H,3-4,6-7H2,(H,16,17)
InChIKeyFFWCBSQJJCUWPB-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.88
Rot. Bonds3

About 3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid

3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid (PubChem CID 107296493) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid
PubChem CID107296493
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nnn(CC3CCSC3)c2c1
InChIInChI=1S/C12H13N3O2S/c16-12(17)9-1-2-10-11(5-9)15(14-13-10)6-8-3-4-18-7-8/h1-2,5,8H,3-4,6-7H2,(H,16,17)
InChIKeyFFWCBSQJJCUWPB-UHFFFAOYSA-N
XLogP1.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid (CID 107296493) is 3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid is O=C(O)c1ccc2nnn(CC3CCSC3)c2c1.
What is the InChIKey of 3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid?
The InChIKey is FFWCBSQJJCUWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-12(17)9-1-2-10-11(5-9)15(14-13-10)6-8-3-4-18-7-8/h1-2,5,8H,3-4,6-7H2,(H,16,17).
What are the key properties of 3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid?
3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 107296493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).