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

C12H13FN4OS — CID 103591386

IUPAC3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(Sc2n[nH]c(=O)n2C2CC2)c(N)cc1F
InChIInChI=1S/C12H13FN4OS/c1-6-4-10(9(14)5-8(6)13)19-12-16-15-11(18)17(12)7-2-3-7/h4-5,7H,2-3,14H2,1H3,(H,15,18)
InChIKeyFOEPHNKBGSWYCP-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.09
Rot. Bonds3

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

3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 103591386) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID103591386
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCc1cc(Sc2n[nH]c(=O)n2C2CC2)c(N)cc1F
InChIInChI=1S/C12H13FN4OS/c1-6-4-10(9(14)5-8(6)13)19-12-16-15-11(18)17(12)7-2-3-7/h4-5,7H,2-3,14H2,1H3,(H,15,18)
InChIKeyFOEPHNKBGSWYCP-UHFFFAOYSA-N
XLogP2.09
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.09
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-cyclopropyl-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-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 103591386) is 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Cc1cc(Sc2n[nH]c(=O)n2C2CC2)c(N)cc1F.
What is the InChIKey of 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is FOEPHNKBGSWYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-6-4-10(9(14)5-8(6)13)19-12-16-15-11(18)17(12)7-2-3-7/h4-5,7H,2-3,14H2,1H3,(H,15,18).
What are the key properties of 3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-fluoro-5-methylphenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 280.33 g/mol, XLogP of 2.09, 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-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 103591386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).