5-(3,4-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
122772-20-7- Standard SMILES
CCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S- InChIKey
VNNWZCWDOJBXTQ-UHFFFAOYSA-N- Molecular formula
- C12H15N3O2S
- Average molar mass
- 265.33 g/mol
- Monoisotopic mass
- 265.0884979
Names & identifiers
- Preferred name
- 5-(3,4-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
- English name
- 5-(3,4-DIMETHOXYPHENYL)-4-ETHYL-4H-1,2,4-TRIAZOLE-3-THIOL
- Molecular formula
- C12H15N3O2S
- Molecular weight
- 265.33
Names & synonyms
5-(3,4-dimethoxyphenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol122772-20-7DTXSID30351719RefChem:299605DTXCID70302785MFCD020463353-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione5-(3,4-dimethoxyphenyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thioneSMR000074506Oprea1_652314Oprea1_867083MLS000096816
Show more names
BAS 01290511ZINC00095564ZINC00244820STOCK3S-83380
SCHEMBL8978521CHEMBL14893855-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazole-3-thiolHMS2281H03ALBB-003280BBL013342CCG-22901SBB009420
Database identifiers
- CAS
122772-20-7- PubChem CID
- 707899
- DTXSID
DTXSID30351719- ChEMBL
CHEMBL1489385
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 78.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 348
Physicochemical properties
- Melting point
- 179 · 179-182 °C(Solv: ethanol (64-17-5))
- Boiling point
- 357.5 · 357.5±52.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 7.96 · 7.96±0.20(Predicted)
- Hazard Codes
- Xi
- 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_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
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Compound notes
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