1,2-Dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one - CAS 932-63-8

Catalog:	BB062911
Product Name:	1,2-Dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one
CAS:	932-63-8
Synonyms:	3-Isopropyl-Δ2-1,2,4-triazolin-5-one

Technical Data

IUPAC Name:	3-propan-2-yl-1,4-dihydro-1,2,4-triazol-5-one
Description:	1,2-Dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one is an intermediate in the synthesis of N-tert-Butyl-3-isopropyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboxamide (B693045) which is a metabolite of Amicarbazone (A605040); a triazolinone herbicide with a broad spectrum of weed control.
Molecular Weight:	127.14
Molecular Formula:	C5H9N3O
Canonical SMILES:	CC(C)C1=NNC(=O)N1
InChI:	InChI=1S/C5H9N3O/c1-3(2)4-6-5(9)8-7-4/h3H,1-2H3,(H2,6,7,8,9)
InChI Key:	FXRNGWMBBYYQKS-UHFFFAOYSA-N
Solubility:	Aqueous Alkali solution
Appearance:	White Solid
References:	Dayan, F., et al. Weed Science, 57, 579 (2009); Elmore, M., et al. Weed Technol., 27, 596 (2013); Dong, M., et al. J. Sep. Sci., 38, 2245 (2015).

Complexity:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.074561919
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	127.074561919
Rotatable Bond Count:	1
Topological Polar Surface Area:	53.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2