Bencarbazone - CAS 173980-17-1

Catalog:	BB061584
Product Name:	Bencarbazone
CAS:	173980-17-1
Synonyms:	4-[4,5-Dihydro-4-methyl-5-oxo-3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-2-[(ethylsulfonyl)amino]-5-fluorobenzenecarbothioamide; 2-[2-Fluoro-4-(aminothiocarbonyl)-5-[(ethylsulfonyl)amino]phenyl]-4-methyl-5-(trifluoromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one; HWH 4991

Technical Data

IUPAC Name:	2-(ethylsulfonylamino)-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide
Description:	Bencarbazone is used in the preparation of heterocyclylthiobenzamides as herbicides.
Molecular Weight:	427.4
Molecular Formula:	C13H13F4N5O3S2
Canonical SMILES:	CCS(=O)(=O)NC1=CC(=C(C=C1C(=S)N)F)N2C(=O)N(C(=N2)C(F)(F)F)C
InChI:	InChI=1S/C13H13F4N5O3S2/c1-3-27(24,25)20-8-5-9(7(14)4-6(8)10(18)26)22-12(23)21(2)11(19-22)13(15,16)17/h4-5,20H,3H2,1-2H3,(H2,18,26)
InChI Key:	LVKBXDHACCFCTA-UHFFFAOYSA-N

Complexity:	752
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	427.03959429
Formal Charge:	0
Heavy Atom Count:	27
Hydrogen Bond Acceptor Count:	10
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	427.03959429
Rotatable Bond Count:	5
Topological Polar Surface Area:	149Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1