Basic information
- CAS
832738-11-1- Standard SMILES
Nn1c(SCC(=O)O)nnc1C(F)(F)F- InChIKey
AMHVQHFHYBKZKH-UHFFFAOYSA-N- Molecular formula
- C5H5F3N4O2S
- Average molar mass
- 242.18 g/mol
- Monoisotopic mass
- 242.00853107
Names & identifiers
- Preferred name
- 2-{[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
- IUPAC
- 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
- English name
- ([4-Amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio)acetic acid
- Molecular formula
- C5H5F3N4O2S
- Molecular weight
- 242.18
Names & synonyms
832738-11-12-{[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic Acid{[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid([4-Amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio)acetic acid2-((4-Amino-5-(trifluoromethyl)-4h-1,2,4-triazol-3-yl)thio)acetic acidMFCD05667140{[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid2-[[4-Amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio]acetic acidC5H5F3N4O2SDTXSID901155441SBB022664
Show more names
Acetic acid, 2-[[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]thio]-
STK312524AKOS000311469CS-0346360EN300-837472-[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-ylthio]acetic acid2-{[4-amino-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}aceticacid
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 251
Physicochemical properties
- Boiling point
- 412.7 · 412.7±55.0 °C(Predicted)
- Density
- 1.94 · 1.94±0.1 g/cm3(Predicted)
- pka
- 2.95 · 2.95±0.10(Predicted)
Chemistry & industry
Suppliers2 total
常州合晶化工有限公司85528066 13775048983 · [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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