3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C12H15FN4OS — CID 103591387

IUPAC3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2cc(C)c(F)cc2N)n[nH]c1=O
InChIInChI=1S/C12H15FN4OS/c1-3-4-17-11(18)15-16-12(17)19-10-5-7(2)8(13)6-9(10)14/h5-6H,3-4,14H2,1-2H3,(H,15,18)
InChIKeyHAPGAZYBXGVVHW-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.16
Rot. Bonds4

About 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 103591387) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID103591387
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2cc(C)c(F)cc2N)n[nH]c1=O
InChIInChI=1S/C12H15FN4OS/c1-3-4-17-11(18)15-16-12(17)19-10-5-7(2)8(13)6-9(10)14/h5-6H,3-4,14H2,1-2H3,(H,15,18)
InChIKeyHAPGAZYBXGVVHW-UHFFFAOYSA-N
XLogP2.16
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(2-amino-4-fluoro-5-methylphenyl)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-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 103591387) is 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2cc(C)c(F)cc2N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is HAPGAZYBXGVVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-3-4-17-11(18)15-16-12(17)19-10-5-7(2)8(13)6-9(10)14/h5-6H,3-4,14H2,1-2H3,(H,15,18).
What are the key properties of 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 282.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 103591387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).