Basic information
- CAS
423741-70-2- Standard SMILES
C=CCn1c(-c2ccccc2C)n[nH]c1=S- InChIKey
BOKMEJQLNQDLIT-UHFFFAOYSA-N- Molecular formula
- C12H13N3S
- Average molar mass
- 231.32 g/mol
- Monoisotopic mass
- 231.0830186
Names & identifiers
- Preferred name
- 4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
- English name
- AKOS BBS-00003350
- Molecular formula
- C12H13N3S
- Molecular weight
- 231.32
Names & synonyms
423741-70-24-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiolMFCD022556244-Allyl-5-(o-tolyl)-4H-1,2,4-triazole-3-thiol3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol5-(2-Methylphenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thiolAKOS BBS-00003350CBMicro_019369DTXSID60351585ALBB-003263
Show more names
EU-0080057ZINC02578519ZINC00087728BIM-0019239.P001CHEMBRDG-BB 3003336
BBL013336CCG-13422MFCD02212211SBB040332STK197710AKOS000268483AKOS001668092VS-03761
Database identifiers
- CAS
423741-70-2- PubChem CID
- 704091
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Boiling point
- 323.1 · 323.1±45.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 8.18 · 8.18±0.20(Predicted)
- 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
Chemistry & industry
Suppliers5 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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