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

C7H11N3O2S — CID 137191471

IUPAC3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCC2CCCO2)[nH]1
InChIInChI=1S/C7H11N3O2S/c11-6-8-7(10-9-6)13-4-5-2-1-3-12-5/h5H,1-4H2,(H2,8,9,10,11)
InChIKeyQKURSWBUSNWDNA-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.37
Rot. Bonds3

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

3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137191471) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137191471
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCC2CCCO2)[nH]1
InChIInChI=1S/C7H11N3O2S/c11-6-8-7(10-9-6)13-4-5-2-1-3-12-5/h5H,1-4H2,(H2,8,9,10,11)
InChIKeyQKURSWBUSNWDNA-UHFFFAOYSA-N
XLogP0.37
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 ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137191471) is 3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(SCC2CCCO2)[nH]1.
What is the InChIKey of 3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is QKURSWBUSNWDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c11-6-8-7(10-9-6)13-4-5-2-1-3-12-5/h5H,1-4H2,(H2,8,9,10,11).
What are the key properties of 3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 201.25 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137191471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).