Basic information
- CAS
371126-60-2- Standard SMILES
CCc1nc(SCC(=O)O)n[nH]1- InChIKey
AHIZVWLSIUZYEI-UHFFFAOYSA-N- Molecular formula
- C6H9N3O2S
- Average molar mass
- 187.22 g/mol
- Monoisotopic mass
- 187.04154771
Names & identifiers
- Preferred name
- [(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetic acid
- IUPAC
- 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
- English name
- CHEMBRDG-BB 7433700
- Molecular formula
- C6H9N3O2S
- Molecular weight
- 187.22
Names & synonyms
371126-60-2[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetic acid2-((5-Ethyl-4H-1,2,4-triazol-3-yl)thio)acetic acid2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid2-[(5-ethyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetic acid2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetic acid[(5-ethyl-4h-1,2,4-triazol-3-yl)thio]acetic acidMFCD01049013(5-Ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acidWPA12660SBB015706
Show more names
AKOS BBS-00008973HEMBRDG-BB 7433700OTAVA-BB 7013170339CHEMBRDG-BB 7433700OTAVA-BB BB7013170339(5-ethyl-4H-1,2,4-triazol-3-yl)thio]acetic acid[(3-Ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetic acidAcetic acid, 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-
STK346918AKOS000273064AKOS000505222CCG-110952DB-016610EU-0077274ST45127850EN300-92777
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 167
Physicochemical properties
- Boiling point
- 455 · 455.0±47.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 3.13 · 3.13±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers2 total
北京百灵威科技有限公司18210857532 18210857532 · [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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