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

C13H13F2N3O2S — CID 8626227

IUPAC3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2ccc(F)c(F)c2)n[nH]c1=O
InChIInChI=1S/C13H13F2N3O2S/c1-2-5-18-12(20)16-17-13(18)21-7-11(19)8-3-4-9(14)10(15)6-8/h3-4,6H,2,5,7H2,1H3,(H,16,20)
InChIKeyHUXKTDDLTCZEJU-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.23
Rot. Bonds6

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

3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8626227) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8626227
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCC(=O)c2ccc(F)c(F)c2)n[nH]c1=O
InChIInChI=1S/C13H13F2N3O2S/c1-2-5-18-12(20)16-17-13(18)21-7-11(19)8-3-4-9(14)10(15)6-8/h3-4,6H,2,5,7H2,1H3,(H,16,20)
InChIKeyHUXKTDDLTCZEJU-UHFFFAOYSA-N
XLogP2.23
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-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-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 8626227) is 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCC(=O)c2ccc(F)c(F)c2)n[nH]c1=O.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is HUXKTDDLTCZEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c1-2-5-18-12(20)16-17-13(18)21-7-11(19)8-3-4-9(14)10(15)6-8/h3-4,6H,2,5,7H2,1H3,(H,16,20).
What are the key properties of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 313.33 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8626227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).