3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C13H14FN3O2S — CID 2650356

IUPAC3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C13H14FN3O2S/c1-2-7-17-12(19)15-16-13(17)20-8-11(18)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,19)
InChIKeyPSSOWAOAQJDFJI-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.10
Rot. Bonds6

About 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 2650356) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID2650356
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C13H14FN3O2S/c1-2-7-17-12(19)15-16-13(17)20-8-11(18)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,19)
InChIKeyPSSOWAOAQJDFJI-UHFFFAOYSA-N
XLogP2.10
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 2650356) is 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)c2ccc(F)cc2)n[nH]c1=O.
What is the InChIKey of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is PSSOWAOAQJDFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-2-7-17-12(19)15-16-13(17)20-8-11(18)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,19).
What are the key properties of 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 295.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2650356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).