3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C9H9FN4OS — CID 62897693

IUPAC3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ccc(F)cc2N)n[nH]c1=O
InChIInChI=1S/C9H9FN4OS/c1-14-8(15)12-13-9(14)16-7-3-2-5(10)4-6(7)11/h2-4H,11H2,1H3,(H,12,15)
InChIKeyWAEYQOWRAKZYQF-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.98
Rot. Bonds2

About 3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62897693) has the molecular formula C9H9FN4OS and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62897693
Molecular FormulaC9H9FN4OS
Molecular Weight240.26 g/mol
Exact Mass240.05
IUPAC Name3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ccc(F)cc2N)n[nH]c1=O
InChIInChI=1S/C9H9FN4OS/c1-14-8(15)12-13-9(14)16-7-3-2-5(10)4-6(7)11/h2-4H,11H2,1H3,(H,12,15)
InChIKeyWAEYQOWRAKZYQF-UHFFFAOYSA-N
XLogP0.98
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-2-nitrophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 55128756
3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 55128896
3-(6-amino-2,3-difluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 55128942
3-(2-amino-4-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 55128991
3-(3-amino-5-fluorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 55129039
3-(3-amino-5-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 55129136
3-(6-amino-2,3-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55129278
3-(4-amino-2,6-difluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 55129279
3-(2-amino-3-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 62882302
3-(2-amino-4-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882307
3-(3-fluoro-2-nitrophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62882363
3-(3-amino-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882474

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62897693) is 3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2ccc(F)cc2N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is WAEYQOWRAKZYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4OS/c1-14-8(15)12-13-9(14)16-7-3-2-5(10)4-6(7)11/h2-4H,11H2,1H3,(H,12,15).
What are the key properties of 3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 240.26 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluorophenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62897693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).