2-((5-((2,6-dimethylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
Basic information
- CAS
64013-61-2- Standard SMILES
Cc1cccc(C)c1OCc1nnc(SCC(=O)O)n1-c1ccccc1- InChIKey
HWWPQIBEGXKCRW-UHFFFAOYSA-N- Molecular formula
- C19H19N3O3S
- Average molar mass
- 369.4 g/mol
- Monoisotopic mass
- 369.11471265
Names & identifiers
- Preferred name
- 2-((5-((2,6-dimethylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
- IUPAC
- 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
- English name
- ([5-[(2,6-Dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio)acetic acid
- Molecular formula
- C19H19N3O3S
- Molecular weight
- 369.44
Names & synonyms
2-({5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid2-((5-((2,6-dimethylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acidRefChem:449364973-923-864013-61-22-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic Acid2-{[5-(2,6-dimethylphenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid2-((5-((2,6-Dimethylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetic acidDTXSID20394857AKOS001047078CS-0220689EN300-07291
Show more names
([5-[(2,6-Dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio)acetic acidAcetic acid, 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-
G35600Z55903932((5-[(2,6-DIMETHYLPHENOXY)METHYL]-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)ACETIC ACID({5-[(2,6-Dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
Database identifiers
- CAS
64013-61-2- PubChem CID
- 3669486
- DTXSID
DTXSID20394857- EC Number
- 973-923-8
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 451
Physicochemical properties
- Boiling point
- 611.3 · 611.3±65.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 3.05 · 3.05±0.10(Predicted)
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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
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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