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

C12H15FN4OS — CID 103591388

IUPAC3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1cc(Sc2n[nH]c(=O)n2C(C)C)c(N)cc1F
InChIInChI=1S/C12H15FN4OS/c1-6(2)17-11(18)15-16-12(17)19-10-4-7(3)8(13)5-9(10)14/h4-6H,14H2,1-3H3,(H,15,18)
InChIKeyWDIOZHPGUFZRIP-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.33
Rot. Bonds3

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

3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 103591388) 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-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID103591388
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1cc(Sc2n[nH]c(=O)n2C(C)C)c(N)cc1F
InChIInChI=1S/C12H15FN4OS/c1-6(2)17-11(18)15-16-12(17)19-10-4-7(3)8(13)5-9(10)14/h4-6H,14H2,1-3H3,(H,15,18)
InChIKeyWDIOZHPGUFZRIP-UHFFFAOYSA-N
XLogP2.33
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.33
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-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-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 103591388) is 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is Cc1cc(Sc2n[nH]c(=O)n2C(C)C)c(N)cc1F.
What is the InChIKey of 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is WDIOZHPGUFZRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-6(2)17-11(18)15-16-12(17)19-10-4-7(3)8(13)5-9(10)14/h4-6H,14H2,1-3H3,(H,15,18).
What are the key properties of 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 282.34 g/mol, XLogP of 2.33, 3 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-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 103591388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).