1,2-Dihydro-3H-1,2,4-triazole-3-one - CAS 930-33-6

Catalog:	BB040747
Product Name:	1,2-Dihydro-3H-1,2,4-triazole-3-one
CAS:	930-33-6
Synonyms:	1,4-dihydro-1,2,4-triazol-5-one; 1,4-dihydro-1,2,4-triazol-5-one

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Computed Properties

IUPAC Name:	1,4-dihydro-1,2,4-triazol-5-one
Description:	1,2-Dihydro-3H-1,2,4-triazole-3-one (CAS# 930-33-6) is a useful research chemical.
Molecular Weight:	85.06
Molecular Formula:	C2H3N3O
Canonical SMILES:	C1=NNC(=O)N1
InChI:	InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
InChI Key:	LZTSCEYDCZBRCJ-UHFFFAOYSA-N
Boiling Point:	412.6 °C at 760 mmHg
Density:	1.81 g/cm³
LogP:	-0.90200

Publication Number	Title	Priority Date
EP-3901155-A1	New benzodiazepine derivatives as gaba a gamma1 pam	20200420
CN-113493441-A	Novel spiro compound and application thereof in medicines	20200403
US-2021309664-A1	Benzodiazepine derivatives as gaba a gamma1 pam	20200331
WO-2021198124-A1	Benzodiazepine derivatives as gaba a gamma1 pams	20200331
CN-111302951-A	N-deuterium methyl amine compound and preparation method thereof	20200313

PMID	Publication Date	Title	Journal
22594255	20120501	Synthesis and anti-inflammatory evaluation of new substituted 1-(3-chlorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole derivatives	Acta poloniae pharmaceutica
19647939	20091215	3-Ethyl-4-(p-chlorobenzylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one (EPHBAT) as precipitant for carrier element free coprecipitation and speciation of chromium(III) and chromium(VI)	Journal of hazardous materials
19169672	20090601	Caffeine and a selective adenosine A2A receptor antagonist induce reward and sensitization behavior associated with increased phospho-Thr75-DARPP-32 in mice	Psychopharmacology
18651727	20080814	Synthesis of GABAA receptor agonists and evaluation of their alpha-subunit selectivity and orientation in the GABA binding site	Journal of medicinal chemistry
18646407	20080101	Antimicrobial activity of 2,4-dihydro-[1,2,4]triazol-3-one derivatives	Polish journal of microbiology

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GHS Hazard Statement:	H302 (77.78%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P201, P202, P264, P270, P273, P280, P281, P301+P312, P302+P352, P305+P351+P338, P308+P313, P310, P321, P330, P332+P313, P337+P313, P362, P391, P405, and P501
Signal Word:	Danger

Complexity:	97
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	85.027611728
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	85.027611728
Rotatable Bond Count:	0
Topological Polar Surface Area:	53.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.8