1-(2,4-Dichlorophenyl)-1H-1,2,4-triazol-5-one - CAS 79604-43-6

Name: 1-(2,4-Dichlorophenyl)-1H-1,2,4-triazol-5-one
Brand: BOC Sciences
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Catalog:	BB067963
Product Name:	1-(2,4-Dichlorophenyl)-1H-1,2,4-triazol-5-one
CAS:	79604-43-6
Synonyms:	2- (2, 4- Dichlorophenyl) - 1, 2- dihydro-3H- 1, 2, 4- triazol- 3- one;1-(2,4-Dichlorophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

Technical Data

IUPAC Name:	2-(2,4-dichlorophenyl)-4H-1,2,4-triazol-3-one
Description:	1-(2,4-Dichlorophenyl)-1H-1,2,4-triazol-5-one is an intermediate in the synthesis of 3-Desmethyl Sulfentrazone (D295720), a metabolite of sulfentrazone (S699290). Sulfentrazone is a herbicide used in controlling sedges in turfgrass.
Molecular Weight:	230.05
Molecular Formula:	C8H5Cl2N3O
Canonical SMILES:	C1=CC(=C(C=C1Cl)Cl)N2C(=O)NC=N2
InChI:	InChI=1S/C8H5Cl2N3O/c9-5-1-2-7(6(10)3-5)13-8(14)11-4-12-13/h1-4H,(H,11,12,14)
InChI Key:	AJUBKBLVURGUCN-UHFFFAOYSA-N
References:	Dayan, F. E., et al. J. Agric. Food Chem., 46, 2024 (1998); Leung, L. Y., et al. J. Agric. Food Chem., 39, 1509 (1991)..

Complexity:	271
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.9809672
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	228.9809672
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2