5-(3-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
174573-90-1- Standard SMILES
COc1cccc(-c2n[nH]c(=S)n2-c2ccccc2)c1- InChIKey
BZWWZZJEHWWCAE-UHFFFAOYSA-N- Molecular formula
- C15H13N3OS
- Average molar mass
- 283.4 g/mol
- Monoisotopic mass
- 283.07793322
Names & identifiers
- Preferred name
- 5-(3-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(3-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
- English name
- 5-(3-Methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C15H13N3OS
- Molecular weight
- 283.35
Names & synonyms
174573-90-15-(3-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol3-(3-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thioneMFCD002458383-(3-METHOXYPHENYL)-4-PHENYL-1,2,4-TRIAZOLINE-5-THIONE3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(3-methoxyphenyl)-4-phenyl-5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazole-3-thiol5-(3-Methoxy-phenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiolOprea1_520373SCHEMBL5429619DTXSID50358104ALBB-008844
Show more names
ZINC00446344A0932/0043626AG-690/34442023BUTTPARK 62\07-80AKOS BBS-00003342CHEMBRDG-BB 59265545-(3-methoxyphenyl)-4-phenyl-2H-1,2,4-triazole-3-thione
SBB040326STK2789365-(3-methoxyphenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thioneAKOS000268462AKOS005109525CCG-329600MS-7317FM118949
Database identifiers
- CAS
174573-90-1- PubChem CID
- 877394
- DTXSID
DTXSID50358104
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 393
Physicochemical properties
- Melting point
- 209 · 209-210 °C(Solv: isopropanol (67-63-0))
- Boiling point
- 410.3 · 410.3±47.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 5.31 · 5.31±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
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