Basic information
- CAS
337487-27-1- Standard SMILES
O=C(O)CSc1nnc(-c2ccco2)n1C1CCCCC1- InChIKey
KGAMZALMAUKYRZ-UHFFFAOYSA-N- Molecular formula
- C14H17N3O3S
- Average molar mass
- 307.37 g/mol
- Monoisotopic mass
- 307.09906259
Names & identifiers
- Preferred name
- (4-Cyclohexyl-5-furan-2-yl-4h-[1,2,4]triazol-3-yl-sulfanyl)acetic acid
- IUPAC
- 2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
- English name
- (4-Cyclohexyl-5-furan-2-yl-4 H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
- Molecular formula
- C14H17N3O3S
- Molecular weight
- 307.37
Names & synonyms
337487-27-1(4-cyclohexyl-5-furan-2-yl-4h-[1,2,4]triazol-3-yl-sulfanyl)acetic acid2-((4-Cyclohexyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetic acid2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid(4-cyclohexyl-5-furan-2-yl-4h-[1,2,4]triazol-3-ylsulfanyl)acetic acid2-{[4-cyclohexyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid(4-Cyclohexyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid2-(4-cyclohexyl-5-(2-furyl)-1,2,4-triazol-3-ylthio)acetic acidBAS 012904692-([4-Cyclohexyl-5-(furan-2-yl)-4h-1,2,4-triazol-3-yl]sulfanyl)acetic acid(4-cyclohexyl-5-furan-2-yl-4 h-[1,2,4]triazol-3-ylsulfanyl)-acetic acid(4-CYCLOHEXYL-5-FURAN-2-YL-4H-1,2,4-TRIAZOL-3-YLSULFANYL)ACETIC ACID
Show more names
AKOS BBS-000038152-[[4-cyclohexyl-5-(2-furanyl)-1,2,4-triazol-3-yl]thio]acetateAcetic acid, 2-[[4-cyclohexyl-5-(2-furanyl)-4H-1,2,4-triazol-3-yl]thio]-
DTXSID90354241MNA48727SBB027914AKOS000268760SB61383DB-018002CS-0222230ST50213960
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 365
Physicochemical properties
- Boiling point
- 544.5 · 544.5±56.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 3.09 · 3.09±0.10(Predicted)
- 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.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers2 total
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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