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

C5H8FN3OS — CID 137190981

IUPAC3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCCCF)[nH]1
InChIInChI=1S/C5H8FN3OS/c6-2-1-3-11-5-7-4(10)8-9-5/h1-3H2,(H2,7,8,9,10)
InChIKeyMHMGMNKHUYCTBF-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.55
Rot. Bonds4

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

3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137190981) has the molecular formula C5H8FN3OS and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137190981
Molecular FormulaC5H8FN3OS
Molecular Weight177.20 g/mol
Exact Mass177.04
IUPAC Name3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCCCF)[nH]1
InChIInChI=1S/C5H8FN3OS/c6-2-1-3-11-5-7-4(10)8-9-5/h1-3H2,(H2,7,8,9,10)
InChIKeyMHMGMNKHUYCTBF-UHFFFAOYSA-N
XLogP0.55
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 137190981) is 3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(SCCCF)[nH]1.
What is the InChIKey of 3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is MHMGMNKHUYCTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FN3OS/c6-2-1-3-11-5-7-4(10)8-9-5/h1-3H2,(H2,7,8,9,10).
What are the key properties of 3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 177.20 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropylsulfanyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137190981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).