5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
91759-69-2- Standard SMILES
COc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1OC- InChIKey
VWQIHWAMQDBWDM-UHFFFAOYSA-N- Molecular formula
- C16H15N3O2S
- Average molar mass
- 313.4 g/mol
- Monoisotopic mass
- 313.0884979
Names & identifiers
- Preferred name
- 5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
- English name
- 5-(3,4-Dimethoxy-phenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
- Molecular formula
- C16H15N3O2S
- Molecular weight
- 313.37
Names & synonyms
5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol91759-69-23-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione5-(3,4-Dimethoxyphenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazole-3-thiol4H-1,2,4-triazole-3-thiol, 5-(3,4-dimethoxyphenyl)-4-phenyl-MFCD00617761TimTec1_004069Oprea1_053706Oprea1_089445SCHEMBL8978529VWQIHWAMQDBWDM-UHFFFAOYSA-N
Show more names
5-(3,4-Dimethoxy-phenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol3H-1,2,4-Triazole-3-thione, 5-(3,4-dimethoxyphenyl)-2,4-dihydro-4-phenyl-
HMS1545I21ALBB-025990SBB004462STK149315STK664410AKOS000276228AKOS000348207LS-08766
Database identifiers
- CAS
91759-69-2- PubChem CID
- 676205
- EC Number
- 142-010-9
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 78.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 437
Physicochemical properties
- Melting point
- 234 · 234-235 °C(Solv: ethanol (64-17-5))
- Boiling point
- 430.2 · 430.2±55.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 5.14 · 5.14±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…