(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-yl-sulfanyl)acetic acid
Basic information
- CAS
462066-83-7- Standard SMILES
CCn1c(SCC(=O)O)nnc1C1CCCCC1- InChIKey
GMWDVQIZSPTBNW-UHFFFAOYSA-N- Molecular formula
- C12H19N3O2S
- Average molar mass
- 269.37 g/mol
- Monoisotopic mass
- 269.11979803
Names & identifiers
- Preferred name
- (5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-yl-sulfanyl)acetic acid
- IUPAC
- 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
- English name
- (5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-yl-sulfanyl)acetic acid
- Molecular formula
- C12H19N3O2S
- Molecular weight
- 269.36
Names & synonyms
462066-83-7(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-yl-sulfanyl)acetic acid2-((5-Cyclohexyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio)acetic acid2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetic acidMLS000071957BAS 02138077(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acidSMR0000110862-(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-ylthio)acetic acidHMS2489I05Oprea1_490256Oprea1_533294
Show more names
Acetic acid, 2-[(5-cyclohexyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-
cid_650635CHEMBL1606721REGID_for_CID_650635BDBM42890DTXSID00349507SBB018335AKOS000300327DB-362203
Database identifiers
- CAS
462066-83-7- PubChem CID
- 650635
- DTXSID
DTXSID00349507- ChEMBL
CHEMBL1606721
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 93.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- 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.
Safety data
- risk_code
- 22
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…