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

Technical Data

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Computed Properties

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.

Publication Number	Title	Priority Date
WO-2021234003-A1	Benzylpyridinium reagent for mass spectrometry	20200520

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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

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:	74.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.4