2-[(4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
3682-28-8- Standard SMILES
O=C(O)CSc1nncn1-c1ccccc1- InChIKey
HBNMWSBTNLONCN-UHFFFAOYSA-N- Molecular formula
- C10H9N3O2S
- Average molar mass
- 235.26 g/mol
- Monoisotopic mass
- 235.04154771
Names & identifiers
- Preferred name
- 2-[(4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
- IUPAC
- 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
- English name
- (4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO]ACETIC ACID
- Molecular formula
- C10H9N3O2S
- Molecular weight
- 235.26
Names & synonyms
3682-28-82-[(4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid[(4-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetic acidMFCD002276182-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid(4-Phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid2-((4-Phenyl-4H-1,2,4-triazol-3-yl)thio)acetic acid(4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO]ACETIC ACID[(4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acidChemDiv1_008717CBDivE_003342SCHEMBL8172290
Show more names
Acetic acid, 2-[(4-phenyl-4H-1,2,4-triazol-3-yl)thio]-
HMS611M05HBNMWSBTNLONCN-UHFFFAOYSA-NSTL300402AKOS001046061CS-0243423ST504090943-Carboxymethylthio-4-phenyl-1,2,4-triazoleEN300-26349
Database identifiers
- CAS
3682-28-8- PubChem CID
- 715741
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 93.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Melting point
- 208 · 208-209 °C
- Boiling point
- 485.9 · 485.9±47.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- pka
- 3.07 · 3.07±0.10(Predicted)
Related reactions
1 records
Compound notes
Loading…