3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide

C5H7N3O2S — CID 105435416

IUPAC3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide
SMILESO=S1(=O)CC(n2cncn2)C1
InChIInChI=1S/C5H7N3O2S/c9-11(10)1-5(2-11)8-4-6-3-7-8/h3-5H,1-2H2
InChIKeyWHFIFDVCENJVGQ-UHFFFAOYSA-N
MW173.20 g/mol
LogP-0.75
Rot. Bonds1

About 3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide

3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide (PubChem CID 105435416) has the molecular formula C5H7N3O2S and a molecular weight of 173.20 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide
PubChem CID105435416
Molecular FormulaC5H7N3O2S
Molecular Weight173.20 g/mol
Exact Mass173.03
IUPAC Name3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide
SMILESO=S1(=O)CC(n2cncn2)C1
InChIInChI=1S/C5H7N3O2S/c9-11(10)1-5(2-11)8-4-6-3-7-8/h3-5H,1-2H2
InChIKeyWHFIFDVCENJVGQ-UHFFFAOYSA-N
XLogP-0.75
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide?
The IUPAC name of 3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide (CID 105435416) is 3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide is O=S1(=O)CC(n2cncn2)C1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide?
The InChIKey is WHFIFDVCENJVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2S/c9-11(10)1-5(2-11)8-4-6-3-7-8/h3-5H,1-2H2.
What are the key properties of 3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide?
3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide has a molecular weight of 173.20 g/mol, XLogP of -0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)thietane 1,1-dioxide is sourced from PubChem (CID 105435416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).