3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine
Basic information
- CAS
714203-98-2- Standard SMILES
Nc1nc(SCc2ccc(F)cc2)n[nH]1- InChIKey
KFODOZBFEBUCEF-UHFFFAOYSA-N- Molecular formula
- C9H9FN4S
- Average molar mass
- 224.26 g/mol
- Monoisotopic mass
- 224.05319564
Names & identifiers
- Preferred name
- 3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine
- IUPAC
- 3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
- English name
- 3-[(4-Fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine
- Molecular formula
- C9H9FN4S
- Molecular weight
- 224.26
Names & synonyms
714203-98-23-((4-Fluorobenzyl)thio)-1H-1,2,4-triazol-5-amine3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine3-{[(4-fluorophenyl)methyl]sulfanyl}-1H-1,2,4-triazol-5-amine5-((4-Fluorobenzyl)thio)-1H-1,2,4-triazol-3-amine5-[(4-fluorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-amine1H-1,2,4-triazol-5-amine, 3-[[(4-fluorophenyl)methyl]thio]-5-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-3-amineMLS001000684CHEMBL569683SCHEMBL28631726
Show more names
ZINC00528307SMR0004981435-((4-fluorobenzyl)thio)-4H-1,2,4-triazol-3-amine[5-[(4-fluorobenzyl)thio]-2H-1,2,4-triazol-3-yl]amine5-[(4-fluorophenyl)methylthio]-2H-1,2,4-triazol-3-amine
DTXSID201327003HMS2837K18ALBB-015323MFCD11618253STK233061AKOS002154338AKOS002265769AKOS005420884
Database identifiers
- CAS
714203-98-2- PubChem CID
- 934858
- DTXSID
DTXSID201327003- ChEMBL
CHEMBL569683
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 92.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 199
Experimental & physicochemical properties
Solubility18.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 467.8 · 467.8±47.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 9.79 · 9.79±0.40(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
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Compound notes
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