5-Bromo-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one - CAS 22354-79-6

Name: 5-Bromo-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB070865
Product Name:	5-Bromo-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CAS:	22354-79-6
Synonyms:	3H-1,2,4-Triazol-3-one, 5-bromo-2,4-dihydro-2-methyl- (9CI); Δ2-1,2,4-Triazolin-5-one, 3-bromo-1-methyl- (8CI); 5-Bromo-1,2-dihydro-2-methyl-3H-1,2,4-triazol-3-one; 3-Bromo-1-methyl-1H-1,2,4-triazol-5-ol; 3-Bromo-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

Technical Data

IUPAC Name:	5-bromo-2-methyl-4H-1,2,4-triazol-3-one
Description:	5-Bromo-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one can be useful in the preparation of phophorothioates with potential insecticidal and acaricidal activities.
Molecular Weight:	177.98
Molecular Formula:	C3H4N3Obr
Canonical SMILES:	CN1C(=O)NC(=N1)Br
InChI:	InChI=1S/C3H4BrN3O/c1-7-3(8)5-2(4)6-7/h1H3,(H,5,6,8)
InChI Key:	JCBRCNSCPVADSI-UHFFFAOYSA-N
References:	Boschi, P. M., et al. Pestic. Sci., 11, 305 (1980).

Complexity:	155
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	176.95377
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	176.95377
Rotatable Bond Count:	0
Topological Polar Surface Area:	44.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5