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

C13H14FN3O2S — CID 62883438

IUPAC3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCC(=O)c2ccccc2F)n[nH]c1=O
InChIInChI=1S/C13H14FN3O2S/c1-8(2)17-12(19)15-16-13(17)20-7-11(18)9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3,(H,15,19)
InChIKeyFLPLPCGWHDSOGR-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.27
Rot. Bonds5

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

3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62883438) 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-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62883438
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCC(=O)c2ccccc2F)n[nH]c1=O
InChIInChI=1S/C13H14FN3O2S/c1-8(2)17-12(19)15-16-13(17)20-7-11(18)9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3,(H,15,19)
InChIKeyFLPLPCGWHDSOGR-UHFFFAOYSA-N
XLogP2.27
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62883438) is 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SCC(=O)c2ccccc2F)n[nH]c1=O.
What is the InChIKey of 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is FLPLPCGWHDSOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-8(2)17-12(19)15-16-13(17)20-7-11(18)9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3,(H,15,19).
What are the key properties of 3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 295.34 g/mol, XLogP of 2.27, 5 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-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).