4-(Pyridin-4-yl)-1,2,4-triazolidine-3,5-dione - CAS 1795457-36-1
Catalog: |
BB057927 |
Product Name: |
4-(Pyridin-4-yl)-1,2,4-triazolidine-3,5-dione |
CAS: |
1795457-36-1 |
Synonyms: |
4-(4-Pyridinyl)-1,2,4-triazolidine-3,5-dione |
IUPAC Name: | 4-pyridin-4-yl-1,2,4-triazolidine-3,5-dione |
Description: | 4-(Pyridin-4-yl)-1,2,4-triazolidine-3,5-dione is a useful reagent in the preparation of benzylpyridinium compounds used in the mass spectrometric determination of analytes. |
Molecular Weight: | 178.14 |
Molecular Formula: | C7H6N4O2 |
Canonical SMILES: | C1=CN=CC=C1N2C(=O)NNC2=O |
InChI: | InChI=1S/C7H6N4O2/c12-6-9-10-7(13)11(6)5-1-3-8-4-2-5/h1-4H,(H,9,12)(H,10,13) |
InChI Key: | GLLPTOIEZFIHHC-UHFFFAOYSA-N |
References: | Hahn, R., et al. From PCT Int. Appl. (2021), WO 2021234003 A1 20211125. |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021234003-A1 | Benzylpyridinium reagent for mass spectrometry | 20200520 |
Complexity: | 221 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 178.04907545 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 178.04907545 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 74.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.4 |
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