3-Nitro-1,2,4-triazole - CAS 24807-55-4

Catalog:	BB018626
Product Name:	3-Nitro-1,2,4-triazole
CAS:	24807-55-4
Synonyms:	5-nitro-1H-1,2,4-triazole; 5-nitro-1H-1,2,4-triazole

Technical Data

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Computed Properties

IUPAC Name:	5-nitro-1H-1,2,4-triazole
Description:	Used in oligonucleotide synthesis. Also a radiosensitizer of hypoxic cells in vitro.
Molecular Weight:	114.06
Molecular Formula:	C2H2N4O2
Canonical SMILES:	C1=NNC(=N1)[N+](=O)[O-]
InChI:	InChI=1S/C2H2N4O2/c7-6(8)2-3-1-4-5-2/h1H,(H,3,4,5)
InChI Key:	KUEFXPHXHHANKS-UHFFFAOYSA-N
Boiling Point:	409.4 °C at 760 mmHg
Density:	1.727 g/cm³
MDL:	MFCD00009749
LogP:	0.23610

Publication Number	Title	Priority Date
US-2015366887-A1	Substituted nucleosides, nucleotides and analogs thereof	20140624
WO-2015200205-A1	Substituted nucleosides, nucleotides and analogs thereof	20140624
WO-2015200219-A1	Substituted nucleosides, nucleotides and analogs thereof	20140624
WO-2015167960-A1	Stable and ion-conductive fluoropolymer-based electrolytes	20140429
WO-2015107425-A2	Chiral design	20140116

PMID	Publication Date	Title	Journal
22550999	20120614	Novel 3-nitro-1H-1,2,4-triazole-based amides and sulfonamides as potential antitrypanosomal agents	Journal of medicinal chemistry
22664468	20120604	Synthesis, radiolabeling and biological evaluation of propylene amine oxime complexes containing nitrotriazoles as hypoxia markers	Molecules (Basel, Switzerland)
22023653	20111208	Novel 3-nitro-1H-1,2,4-triazole-based aliphatic and aromatic amines as anti-chagasic agents	Journal of medicinal chemistry
21369618	20110421	Coordination of mercury(II) to gold nanoparticle associated nitrotriazole towards sensitive colorimetric detection of mercuric ion with a tunable dynamic range	The Analyst
21448244	20110208	Michael-type addition of azoles of broad-scale acidity to methyl acrylate	Beilstein journal of organic chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	98.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	114.01777532
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	114.01777532
Rotatable Bond Count:	0
Topological Polar Surface Area:	87.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1