3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C13H16FN3O2S — CID 2650733

IUPAC3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(OC)c(F)c2)n[nH]c1=O
InChIInChI=1S/C13H16FN3O2S/c1-3-6-17-12(18)15-16-13(17)20-8-9-4-5-11(19-2)10(14)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,15,18)
InChIKeyZEUUHWIKYUHEOG-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.42
Rot. Bonds6

About 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 2650733) has the molecular formula C13H16FN3O2S and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID2650733
Molecular FormulaC13H16FN3O2S
Molecular Weight297.36 g/mol
Exact Mass297.09
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2ccc(OC)c(F)c2)n[nH]c1=O
InChIInChI=1S/C13H16FN3O2S/c1-3-6-17-12(18)15-16-13(17)20-8-9-4-5-11(19-2)10(14)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,15,18)
InChIKeyZEUUHWIKYUHEOG-UHFFFAOYSA-N
XLogP2.42
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-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-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 2650733) is 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2ccc(OC)c(F)c2)n[nH]c1=O.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZEUUHWIKYUHEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-3-6-17-12(18)15-16-13(17)20-8-9-4-5-11(19-2)10(14)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,15,18).
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 297.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2650733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).