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

C13H14FN3O2S — CID 7456034

IUPAC3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2ccccc2F)n[nH]c1=O
InChIInChI=1S/C13H14FN3O2S/c1-2-7-17-12(19)15-16-13(17)20-8-11(18)9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,15,19)
InChIKeyLIZCHGNANYFWEF-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.10
Rot. Bonds6

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

3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 7456034) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID7456034
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2ccccc2F)n[nH]c1=O
InChIInChI=1S/C13H14FN3O2S/c1-2-7-17-12(19)15-16-13(17)20-8-11(18)9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,15,19)
InChIKeyLIZCHGNANYFWEF-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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Related Compounds

3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2086716
4-cyclopropyl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 2814644
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2083544
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2086702
4-cyclopropyl-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 2128809
3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one
CID 2814350
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 7455819
3-(2-oxo-1,2-diphenylethyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 16254043
3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 16254756
4-cyclopropyl-3-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 17408394
3-[1-(4-fluorophenyl)ethylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 42903197
3-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 129175110

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 7456034) is 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)c2ccccc2F)n[nH]c1=O.
What is the InChIKey of 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is LIZCHGNANYFWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-2-7-17-12(19)15-16-13(17)20-8-11(18)9-5-3-4-6-10(9)14/h3-6H,2,7-8H2,1H3,(H,15,19).
What are the key properties of 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-(2-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-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 7456034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).