Basic information
- CAS
380649-88-7- Standard SMILES
Cc1nn(Cc2ccccc2F)c(C)[n+]1N.Nc1ccc(S(=O)(=O)O)cc1- InChIKey
BSCWDIWIJASWTD-UHFFFAOYSA-N- Molecular formula
- C17H21FN5O3S+
- Average molar mass
- 394.4 g/mol
- Monoisotopic mass
- 394.13491388
Names & identifiers
- Preferred name
- 4-Amino-1(2-F-benzyl)3,5-DI-ME-4H-(1,2,4)triazol-1-ium, 4-amino-benzenesulfonate
- IUPAC
- 4-aminobenzenesulfonic acid;1-[(2-fluorophenyl)methyl]-3,5-dimethyl-1,2,4-triazol-4-ium-4-amine
- English name
- 4-Amino-1(2-F-benzyl)3,5-di-Me-4H-(1,2,4)triazol-1-ium, 4-amino-benzenesulfonate
- Molecular formula
- C11H14FN4.C6H6NO3S
- Molecular weight
- 393.44
Names & synonyms
4-AMINO-1(2-F-BENZYL)3,5-DI-ME-4H-(1,2,4)TRIAZOL-1-IUM, 4-AMINO-BENZENESULFONATE4H-1,2,4-Triazolium, 4-amino-1-[(2-fluorophenyl)methyl]-3,5-dimethyl-, 4-aminobenzenesulfonate (1:1)
Database identifiers
- CAS
380649-88-7- PubChem CID
- 126957835
- EC Number
- 167-624-4
Properties
Computed structural properties
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 1
- Complexity
- 448
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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