4-amino-5-(3,5-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
750624-63-6- Standard SMILES
COc1cc(OC)cc(-c2n[nH]c(=S)n2N)c1- InChIKey
FTJYAFXKNKTZIW-UHFFFAOYSA-N- Molecular formula
- C10H12N4O2S
- Average molar mass
- 252.3 g/mol
- Monoisotopic mass
- 252.06809681
Names & identifiers
- Preferred name
- 4-amino-5-(3,5-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 4-amino-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
- English name
- 4-AMINO-5-(3,5-DIMETHOXYPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL
- Molecular formula
- C10H12N4O2S
- Molecular weight
- 252.29
Names & synonyms
4-amino-5-(3,5-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol750624-63-6MFCD063370474-amino-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione4H-1,2,4-triazole-3-thiol, 4-amino-5-(3,5-dimethoxyphenyl)-4-Amino-5-(3,5-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione4-Amino-5-(3,5-dimethoxy-phenyl)-4HSCHEMBL4355427DTXSID00366638FTJYAFXKNKTZIW-UHFFFAOYSA-N4-amino-5-(3,5-dimethoxyphenyl)-4H-[1,2,4]TRIAZOLE-3-thiolALBB-011917
Show more names
ASISCHEM D133114-amino-5-(3,5-dimethoxyphenyl)-2H-1,2,4-triazole-3-thione4H-1,2,4-triazole-3-thiol, 4-amino-5-(3,5-dimethoxyphenyl)3H-1,2,4-Triazole-3-thione, 4-amino-5-(3,5-dimethoxyphenyl)-2,4-dihydro-
AKOS000118562BP-12012LS-03738CS-0221937EN300-10074H29794Z559820564-Amino-5-(3,5-dimethoxyphenyl)-3-mercapto-(4H)-1,2,4-triazole
Database identifiers
- CAS
750624-63-6- PubChem CID
- 2120342
- DTXSID
DTXSID00366638
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Melting point
- 200 °C · 200 °C(Solv: ethanol (64-17-5))
- Boiling point
- 405.6 · 405.6±55.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 8.01 · 8.01±0.20(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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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