2-((4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
Basic information
- CAS
338428-44-7- Standard SMILES
CCn1c(SCC(=O)O)nnc1-c1cccc(C)c1- InChIKey
DTNRMUCNAHRQKI-UHFFFAOYSA-N- Molecular formula
- C13H15N3O2S
- Average molar mass
- 277.34 g/mol
- Monoisotopic mass
- 277.0884979
Names & identifiers
- Preferred name
- 2-((4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
- IUPAC
- 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
- English name
- (4-Ethyl-5-m-tolyl-4 H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
- Molecular formula
- C13H15N3O2S
- Molecular weight
- 277.34
Names & synonyms
2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid2-((4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acidRefChem:449150100-401-1338428-44-7(4-Ethyl-5-m-tolyl-4H-[1,2,4]triazol-3-yl-sulfanyl)acetic acid2-((4-Ethyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetic acidBAS 022412402-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid2-[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-ylthio]acetic acid([4-Ethyl-5-(3-methylphenyl)-4h-1,2,4-triazol-3-yl]thio)acetic acid
Show more names
[[4-ETHYL-5-(3-METHYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL]THIO]ACETIC ACIDAcetic acid, 2-[[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-
DTXSID70354244SBB085371(4-ETHYL-5-M-TOLYL-4 H-[1,2,4]TRIAZOL-3-YLSULFANYL)-ACETIC ACIDAKOS000300551CS-0234992ST50262939EN300-15152G31566
Database identifiers
- CAS
338428-44-7- PubChem CID
- 767258
- DTXSID
DTXSID70354244- EC Number
- 100-401-1
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 93.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- 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.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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%)
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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