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

C6H9N3O2S — CID 63811315

IUPAC3-(1,2,4-triazol-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2cncn2)C1
InChIInChI=1S/C6H9N3O2S/c10-12(11)2-1-6(3-12)9-5-7-4-8-9/h4-6H,1-3H2
InChIKeyCTCKNDPADRYWGH-UHFFFAOYSA-N
MW187.22 g/mol
LogP-0.36
Rot. Bonds1

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

3-(1,2,4-triazol-1-yl)thiolane 1,1-dioxide (PubChem CID 63811315) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)thiolane 1,1-dioxide
PubChem CID63811315
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name3-(1,2,4-triazol-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2cncn2)C1
InChIInChI=1S/C6H9N3O2S/c10-12(11)2-1-6(3-12)9-5-7-4-8-9/h4-6H,1-3H2
InChIKeyCTCKNDPADRYWGH-UHFFFAOYSA-N
XLogP-0.36
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-0.36
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)thiolane 1,1-dioxide?
The IUPAC name of 3-(1,2,4-triazol-1-yl)thiolane 1,1-dioxide (CID 63811315) is 3-(1,2,4-triazol-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)thiolane 1,1-dioxide is O=S1(=O)CCC(n2cncn2)C1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
The InChIKey is CTCKNDPADRYWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c10-12(11)2-1-6(3-12)9-5-7-4-8-9/h4-6H,1-3H2.
What are the key properties of 3-(1,2,4-triazol-1-yl)thiolane 1,1-dioxide?
3-(1,2,4-triazol-1-yl)thiolane 1,1-dioxide has a molecular weight of 187.22 g/mol, XLogP of -0.36, 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)thiolane 1,1-dioxide is sourced from PubChem (CID 63811315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).