Basic information
- CAS
80570-89-4- Standard SMILES
C=CCn1c(-c2cccnc2)n[nH]c1=S- InChIKey
JMESIDOADDYLBB-UHFFFAOYSA-N- Molecular formula
- C10H10N4S
- Average molar mass
- 218.28 g/mol
- Monoisotopic mass
- 218.06261732
Names & identifiers
- Preferred name
- 4-Allyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol
- IUPAC
- 4-prop-2-enyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
- English name
- 4-Allyl-5-pyridin-3-yl-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C10H10N4S
- Molecular weight
- 218.28
Names & synonyms
80570-89-44-Allyl-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol4-allyl-5-pyridin-3-yl-4H-1,2,4-triazole-3-thiol4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol4-prop-2-enyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thioneMFCD010388004-Allyl-5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione4-prop-2-enyl-3-(3-pyridyl)-1,2,4-triazoline-5-thione2,4-Dihydro-4-(2-propen-1-yl)-5-(3-pyridinyl)-3H-1,2,4-triazole-3-thione3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(2-propenyl)-5-(3-pyridinyl)-MLS000559295
Show more names
AKOS BBS-00003453TIMTEC-BB SBB007102RARECHEM BG FB 0065ART-CHEM-BB B0180504-allyl-5-(3-pyridyl)-2H-1,2,4-triazole-3-thione4-prop-2-enyl-5-pyridin-3-yl-2H-1,2,4-triazole-3-thione4-Allyl-5-pyridin-3-yl-2,4-dihydro-[1,2,4]triazole-3-thione
CHEMBL1375842SCHEMBL19604862DTXSID70353914HMS2524L16ALBB-003356BBL015214SBB000580STK138584
Database identifiers
- CAS
80570-89-4- PubChem CID
- 758288
- DTXSID
DTXSID70353914- ChEMBL
CHEMBL1375842
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 300
Physicochemical properties
- Boiling point
- 324.7 · 324.7±44.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 7.63 · 7.63±0.20(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
常州合晶化工有限公司85528066 13775048983 · [email protected]
Related reactions
2 records
Compound notes
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