5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thiol
Basic information
- CAS
33901-36-9- Standard SMILES
COc1ccc(-c2nc(=S)[nH][nH]2)cc1- InChIKey
USRWSSVQAGNWRI-UHFFFAOYSA-N- Molecular formula
- C9H9N3OS
- Average molar mass
- 207.25 g/mol
- Monoisotopic mass
- 207.04663309
Overview
5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is a member of triazoles.
Names & identifiers
- Preferred name
- 5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thiol
- IUPAC
- 5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
- English name
- 5-(4-METHOXYPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL
- Molecular formula
- C9H9N3OS
- Molecular weight
- 207.25
Names & synonyms
33901-36-95-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thiolRefChem:530427996-370-45-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol3-(4-methoxyphenyl)-1h-1,2,4-triazole-5-thiol5-(4-methoxyphenyl)-2,3-dihydro-1H-1,2,4-triazole-3-thione5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thioneMFCD008292175914-70-5CHEMBL13345283-(4-methoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
Show more names
ASISCHEM A49845AKOS BBS-00006344TIMTEC-BB SBB000466RARECHEM BG FB 00554H-3-MERCAPTO-5(4-METHOXYPHENYL)-[1,2,4]TRIAZOLE5-(4-Methoxyphenyl)-2,4-dihydro-1,2,4-triazole-3-thione5-(4-Methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
MLS-0013008.00014H-1,2,4-triazole-3-thiol, 5-(4-methoxyphenyl)-CBMicro_019497CBMicro_036900Oprea1_781487MLS000109411cid_689101SCHEMBL2485799
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 77.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 259
Physicochemical properties
- Melting point
- 259 · 259-261 °C
- Boiling point
- 309.4 · 309.4±44.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 8.37 · 8.37±0.20(Predicted)
- form
- solid
- InChI
- 1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-10-9(14)12-11-8/h2-5H,1H3,(H2,10,11,12,14)
- InChIKey
- USRWSSVQAGNWRI-UHFFFAOYSA-N
- SMILES
- SC1=NN=C(C(C=C2)=CC=C2OC)N1
- UNSPSC Code
- 12352105 · 12352105
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 261 · P261-P264-P272-P280-P302+P352-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
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, P317, 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%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H319
- Hazard Classifications
- Eye Irrit. 2Skin Sens. 1
- Precautionary statements
- P261-P264-P272-P280-P302+P352-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 5-(4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is a member of triazoles.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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