3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one

C6H9N3OS — CID 137242902

IUPAC3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SC2CCC2)[nH]1
InChIInChI=1S/C6H9N3OS/c10-5-7-6(9-8-5)11-4-2-1-3-4/h4H,1-3H2,(H2,7,8,9,10)
InChIKeyCHQMTQCFVCCXBM-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.74
Rot. Bonds2

About 3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one

3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137242902) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137242902
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SC2CCC2)[nH]1
InChIInChI=1S/C6H9N3OS/c10-5-7-6(9-8-5)11-4-2-1-3-4/h4H,1-3H2,(H2,7,8,9,10)
InChIKeyCHQMTQCFVCCXBM-UHFFFAOYSA-N
XLogP0.74
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one (CID 137242902) is 3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(SC2CCC2)[nH]1.
What is the InChIKey of 3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CHQMTQCFVCCXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c10-5-7-6(9-8-5)11-4-2-1-3-4/h4H,1-3H2,(H2,7,8,9,10).
What are the key properties of 3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one?
3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 171.22 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutylsulfanyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137242902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).