Basic information
- CAS
138417-35-3- Standard SMILES
Cn1c(-c2ccc(F)cc2)n[nH]c1=S- InChIKey
APKMKRLELRQWEB-UHFFFAOYSA-N- Molecular formula
- C9H8FN3S
- Average molar mass
- 209.25 g/mol
- Monoisotopic mass
- 209.0422966
Names & identifiers
- Preferred name
- 5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
- English name
- 5-(4-Fluoro-phenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol
- Molecular formula
- C9H8FN3S
- Molecular weight
- 209.24
Names & synonyms
138417-35-35-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol5-(4-Fluoro-phenyl)-4-methyl-4H-[1,2,4]triazole-3-thiolMFCD019404143-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thiol5-(4-fluorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thioneSCHEMBL392037SCHEMBL1544445DTXSID00359606APKMKRLELRQWEB-UHFFFAOYSA-NALBB-003258
Show more names
AKOS B017973BUTTPARK 25\03-11AKOS BBS-00003427CHEMBRDG-BB 3017973ART-CHEM-BB B0179733H-1,2,4-Triazole-3-thione, 5-(4-fluorophenyl)-2,4-dihydro-4-methyl-5-(4-fluorophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)
SBB021704STK231208AKOS000100106FS-1824ST099105CS-0151208EN300-06052D82171
Database identifiers
- CAS
138417-35-3- PubChem CID
- 975168
- DTXSID
DTXSID00359606
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 59.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 271
Physicochemical properties
- Boiling point
- 266.3 · 266.3±42.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 8.54 · 8.54±0.20(Predicted)
- Symbol(GHS)
- 6 · GHS06,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 330 · H330-H301-H312-H361-H370-H372-H410
- Precautionary statements
- 501 · P501-P273-P260-P270-P202-P201-P271-P264-P280-P284-P391-P308+P311-P362+P364-P301+P310+P330-P302+P352+P312-P304+P340+P310-P403+P233-P405
- 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
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08,GHS09
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H330-H301-H312-H361-H370-H372-H410
- Precautionary statements
- P501-P273-P260-P270-P202-P201-P271-P264-P280-P284-P391-P308+P311-P362+P364-P301+P310+P330-P302+P352+P312-P304+P340+P310-P403+P233-P405
Chemistry & industry
Suppliers20 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
河南威梯希化工科技有限公司0371-53370800 18037197114 · [email protected]
济宁一泽医药科技有限公司15192473210 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
上海锐谱医药科技有限公司15895968936 · [email protected]
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
1 records
Compound notes
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