3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide

C9H15N3O2S — CID 58203821

IUPAC3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
SMILESCC(C)c1ncnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15N3O2S/c1-7(2)9-10-6-11-12(9)8-3-4-15(13,14)5-8/h6-8H,3-5H2,1-2H3
InChIKeyYEGNIIFLBAFUJV-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.76
Rot. Bonds2

About 3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide

3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide (PubChem CID 58203821) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
PubChem CID58203821
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
SMILESCC(C)c1ncnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15N3O2S/c1-7(2)9-10-6-11-12(9)8-3-4-15(13,14)5-8/h6-8H,3-5H2,1-2H3
InChIKeyYEGNIIFLBAFUJV-UHFFFAOYSA-N
XLogP0.76
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide (CID 58203821) is 3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide is CC(C)c1ncnn1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
The InChIKey is YEGNIIFLBAFUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-7(2)9-10-6-11-12(9)8-3-4-15(13,14)5-8/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide has a molecular weight of 229.30 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 58203821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).