3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid

C7H9N3O2S — CID 82235107

IUPAC3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(n2cncn2)CCSC1
InChIInChI=1S/C7H9N3O2S/c11-6(12)7(1-2-13-3-7)10-5-8-4-9-10/h4-5H,1-3H2,(H,11,12)
InChIKeyILNNHAYREYYEMM-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.19
Rot. Bonds2

About 3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid

3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid (PubChem CID 82235107) has the molecular formula C7H9N3O2S and a molecular weight of 199.23 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid
PubChem CID82235107
Molecular FormulaC7H9N3O2S
Molecular Weight199.23 g/mol
Exact Mass199.04
IUPAC Name3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(n2cncn2)CCSC1
InChIInChI=1S/C7H9N3O2S/c11-6(12)7(1-2-13-3-7)10-5-8-4-9-10/h4-5H,1-3H2,(H,11,12)
InChIKeyILNNHAYREYYEMM-UHFFFAOYSA-N
XLogP0.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid?
The IUPAC name of 3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid (CID 82235107) is 3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid is O=C(O)C1(n2cncn2)CCSC1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid?
The InChIKey is ILNNHAYREYYEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c11-6(12)7(1-2-13-3-7)10-5-8-4-9-10/h4-5H,1-3H2,(H,11,12).
What are the key properties of 3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid?
3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid has a molecular weight of 199.23 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid is sourced from PubChem (CID 82235107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).