2-((5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
Basic information
- CAS
131142-09-1- Standard SMILES
O=C(O)CSc1nnc(COc2ccccc2)n1-c1ccccc1- InChIKey
YPYYQRMPSLYSNZ-UHFFFAOYSA-N- Molecular formula
- C17H15N3O3S
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.08341252
Names & identifiers
- Preferred name
- 2-((5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
- IUPAC
- 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
- English name
- 2-((5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetic acid
- Molecular formula
- C17H15N3O3S
- Molecular weight
- 341.38
Names & synonyms
2-{[5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid2-((5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid2-([5-(Phenoxymethyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl)acetic acidRefChem:449631973-943-7131142-09-12-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acidNSC650834{[5-(Phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid((5-(Phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetic acid2-((5-(PHENOXYMETHYL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETIC ACID2-[4-phenyl-5-(phenoxymethyl)-1,2,4-triazol-3-ylthio]acetic acid
Show more names
Acetic acid, 2-[[5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-
MLS001211854IFLab1_001289CHEMBL1336795SCHEMBL11887417DTXSID501331281HMS1415K13HMS2828H12GFA14209
Database identifiers
- CAS
131142-09-1- PubChem CID
- 373871
- DTXSID
DTXSID501331281- ChEMBL
CHEMBL1336795- EC Number
- 973-943-7
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 401
Experimental & physicochemical properties
Solubility44.1 [ug/mL] (The mean of the results at pH 7.4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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