3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one

C6H9N3O2S — CID 137218201

IUPAC3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SC2CCCO2)[nH]1
InChIInChI=1S/C6H9N3O2S/c10-5-7-6(9-8-5)12-4-2-1-3-11-4/h4H,1-3H2,(H2,7,8,9,10)
InChIKeyOKRQBDQBBGTQIX-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.33
Rot. Bonds2

About 3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137218201) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is 3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137218201
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SC2CCCO2)[nH]1
InChIInChI=1S/C6H9N3O2S/c10-5-7-6(9-8-5)12-4-2-1-3-11-4/h4H,1-3H2,(H2,7,8,9,10)
InChIKeyOKRQBDQBBGTQIX-UHFFFAOYSA-N
XLogP0.33
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-Propan-2-yloxyethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136702205
3-(Oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137191471
3-(Oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137195218

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137218201) is 3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(SC2CCCO2)[nH]1.
What is the InChIKey of 3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is OKRQBDQBBGTQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c10-5-7-6(9-8-5)12-4-2-1-3-11-4/h4H,1-3H2,(H2,7,8,9,10).
What are the key properties of 3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 187.22 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137218201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).