3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide

C12H20N4O2S — CID 82569194

IUPAC3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nc(C3CCCNC3)n[nH]2)C1
InChIInChI=1S/C12H20N4O2S/c17-19(18)5-3-9(8-19)6-11-14-12(16-15-11)10-2-1-4-13-7-10/h9-10,13H,1-8H2,(H,14,15,16)
InChIKeyWOPSYAZSJCQZGT-UHFFFAOYSA-N
MW284.39 g/mol
LogP0.25
Rot. Bonds3

About 3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide

3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide (PubChem CID 82569194) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide
PubChem CID82569194
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nc(C3CCCNC3)n[nH]2)C1
InChIInChI=1S/C12H20N4O2S/c17-19(18)5-3-9(8-19)6-11-14-12(16-15-11)10-2-1-4-13-7-10/h9-10,13H,1-8H2,(H,14,15,16)
InChIKeyWOPSYAZSJCQZGT-UHFFFAOYSA-N
XLogP0.25
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide (CID 82569194) is 3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(Cc2nc(C3CCCNC3)n[nH]2)C1.
What is the InChIKey of 3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is WOPSYAZSJCQZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c17-19(18)5-3-9(8-19)6-11-14-12(16-15-11)10-2-1-4-13-7-10/h9-10,13H,1-8H2,(H,14,15,16).
What are the key properties of 3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide?
3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 284.39 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-piperidin-3-yl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 82569194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).