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

C7H11N3O2S — CID 137195218

IUPAC3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCC2CCOC2)[nH]1
InChIInChI=1S/C7H11N3O2S/c11-6-8-7(10-9-6)13-4-5-1-2-12-3-5/h5H,1-4H2,(H2,8,9,10,11)
InChIKeyPVPFKMKDLTUKSE-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.23
Rot. Bonds3

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

3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137195218) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137195218
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCC2CCOC2)[nH]1
InChIInChI=1S/C7H11N3O2S/c11-6-8-7(10-9-6)13-4-5-1-2-12-3-5/h5H,1-4H2,(H2,8,9,10,11)
InChIKeyPVPFKMKDLTUKSE-UHFFFAOYSA-N
XLogP0.23
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(oxolan-3-ylmethylsulfanyl)-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

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137195218) is 3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(SCC2CCOC2)[nH]1.
What is the InChIKey of 3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PVPFKMKDLTUKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c11-6-8-7(10-9-6)13-4-5-1-2-12-3-5/h5H,1-4H2,(H2,8,9,10,11).
What are the key properties of 3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 201.25 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137195218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).