3-Methylthio-4H-1,2,4-triazole
Basic information
- CAS
7411-18-9- Standard SMILES
CSc1ncn[nH]1- InChIKey
QBQOOUMQVKQIQH-UHFFFAOYSA-N- Molecular formula
- C3H5N3S
- Average molar mass
- 115.16 g/mol
- Monoisotopic mass
- 115.02041835
Names & identifiers
- Preferred name
- 3-Methylthio-4H-1,2,4-triazole
- IUPAC
- 5-methylsulfanyl-1H-1,2,4-triazole
- English name
- 3-Methylthio-4H-1,2,4-triazole
- Molecular formula
- C3H5N3S
- Molecular weight
- 115.16
Names & synonyms
7411-18-93-Methylthio-4H-1,2,4-triazole3-(methylthio)-4h-1,2,4-triazole3-(Methylthio)-1H-1,2,4-triazole5-methylsulfanyl-1H-1,2,4-triazole3-(Methylthio)-1,2,4-triazole5-(methylthio)-1H-1,2,4-triazole3-(methylsulfanyl)-4H-1,2,4-triazoleMFCD013126711H-1,2,4-Triazole,5-(methylthio)-1H-1,2,4-Triazole, 3-(methylthio)-S-Triazole, 3-(methylthio)-
Show more names
BUTTPARK 82\04-722-methylthio-1,2,4-triazole1H-1,2,4-Triazole, 5-(methylthio)-1H-1,2,4-Triazole,3-(methylthio)-(9CI)
3-(methylsulfanyl)-1H-1,2,4-triazole5-(methylsulfanyl)-1H-1,2,4-triazoleSCHEMBL595649SCHEMBL762994SCHEMBL9031703-methylthio-1,2,4-triazole5-methylthio-1,2,4-triazoleSCHEMBL1728279
Database identifiers
- CAS
7411-18-9- PubChem CID
- 575378
- DTXSID
DTXSID30341731- EC Number
- 671-507-8
- Nikkaji
- J132.886G
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 66.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 58.1
Physicochemical properties
- Melting point
- 102 · 102-104
- Boiling point
- 293.58 · 293.580±23.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.35 · 1.350±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.28 · 9.280±0.20(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 271 · P271-P260-P280
- Hazard Codes
- Xi
- Hazard Note
- Irritant
- HS Code
- 2933998090 · 2933998090
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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P271-P260-P280
Related reactions
6 records
Compound notes
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