4-allyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
522597-61-1- Standard SMILES
C=CCn1c(-c2ccoc2C)n[nH]c1=S- InChIKey
DSXUGTKLONYCDV-UHFFFAOYSA-N- Molecular formula
- C10H11N3OS
- Average molar mass
- 221.28 g/mol
- Monoisotopic mass
- 221.06228316
Names & identifiers
- Preferred name
- 4-allyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(2-methylfuran-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
- English name
- 4-Allyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C10H11N3OS
- Molecular weight
- 221.28
Names & synonyms
522597-61-14-allyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiolDTXSID40357106RefChem:289684DTXCID103081655-(2-methylfuran-3-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiolMFCD034234744-Allyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazole-3-thiol3-(2-methylfuran-3-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thioneMLS000565281HMS2445C21CHEMBL1544768
Show more names
IVK/1026181ZINC00374525AK-968/41923609CHEMBRDG-BB 3015781ART-CHEM-BB B0157814-allyl-5-(2-methyl-3-furyl)-2H-1,2,4-triazole-3-thione
ALBB-003226BBL017553STK450005AKOS001045785SB61194SMR000152512VS-06273CS-0307828
Database identifiers
- CAS
522597-61-1- PubChem CID
- 843585
- DTXSID
DTXSID40357106- ChEMBL
CHEMBL1544768
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 72.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- 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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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