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

C10H15N3O2S — CID 50968327

IUPAC3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C10H15N3O2S/c14-16(15)4-3-7(6-16)5-9-11-10(13-12-9)8-1-2-8/h7-8H,1-6H2,(H,11,12,13)
InChIKeyLAGPOTHHDAHHIO-UHFFFAOYSA-N
MW241.32 g/mol
LogP0.66
Rot. Bonds3

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

3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide (PubChem CID 50968327) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide
PubChem CID50968327
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C10H15N3O2S/c14-16(15)4-3-7(6-16)5-9-11-10(13-12-9)8-1-2-8/h7-8H,1-6H2,(H,11,12,13)
InChIKeyLAGPOTHHDAHHIO-UHFFFAOYSA-N
XLogP0.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide (CID 50968327) is 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(Cc2nc(C3CC3)n[nH]2)C1.
What is the InChIKey of 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is LAGPOTHHDAHHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c14-16(15)4-3-7(6-16)5-9-11-10(13-12-9)8-1-2-8/h7-8H,1-6H2,(H,11,12,13).
What are the key properties of 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide?
3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 241.32 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 50968327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).