3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate

C13H11FN3O3S- — CID 135686472

IUPAC3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESO=C([O-])CCc1nnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C13H12FN3O3S/c14-9-3-1-8(2-4-9)7-21-13-15-12(20)10(16-17-13)5-6-11(18)19/h1-4H,5-7H2,(H,18,19)(H,15,17,20)/p-1
InChIKeyVRHDDCNZBJHBRH-UHFFFAOYSA-M
MW308.31 g/mol
LogP0.28
Rot. Bonds6

About 3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate

3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (PubChem CID 135686472) has the molecular formula C13H11FN3O3S- and a molecular weight of 308.31 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
PubChem CID135686472
Molecular FormulaC13H11FN3O3S-
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESO=C([O-])CCc1nnc(SCc2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C13H12FN3O3S/c14-9-3-1-8(2-4-9)7-21-13-15-12(20)10(16-17-13)5-6-11(18)19/h1-4H,5-7H2,(H,18,19)(H,15,17,20)/p-1
InChIKeyVRHDDCNZBJHBRH-UHFFFAOYSA-M
XLogP0.28
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-(3-((4-Chlorobenzyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135634779
3-[4-amino-3-[(4-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic Acid
CID 7387845
3-{3-[(3-Methylbenzyl)sulfanyl]-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl}propanoic acid
CID 135634780
3-(3-((2-Chlorobenzyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135686462
3-(3-((4-Fluorobenzyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135686473
3-{4-Amino-3-[(4-fluorobenzyl)sulfanyl]-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl}propanoic acid
CID 5298512
3-[(2,3-difluorophenyl)methylsulfanyl]-6-ethyl-4H-1,2,4-triazin-5-one
CID 136477917
6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 136477935
3-[4-Amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7335470
3-[7-(4-fluorophenyl)-4-oxo-4H,8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid
CID 28811817
3-(allylsulfanyl)-6-(4-fluorobenzyl)-1,2,4-triazin-5(4H)-one
CID 135510379
2-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]acetic acid
CID 136212332

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The IUPAC name of 3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (CID 135686472) is 3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is O=C([O-])CCc1nnc(SCc2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The InChIKey is VRHDDCNZBJHBRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12FN3O3S/c14-9-3-1-8(2-4-9)7-21-13-15-12(20)10(16-17-13)5-6-11(18)19/h1-4H,5-7H2,(H,18,19)(H,15,17,20)/p-1.
What are the key properties of 3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate has a molecular weight of 308.31 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is sourced from PubChem (CID 135686472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).