3,6-Bis(3,5-dimethylpyrazol-1-yl)-1,2-dihydro-1,2,4,5-tetrazine - CAS 30169-21-2

Catalog:	BB055788
Product Name:	3,6-Bis(3,5-dimethylpyrazol-1-yl)-1,2-dihydro-1,2,4,5-tetrazine
CAS:	30169-21-2
Synonyms:	3,6-Bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine

Technical Data

IUPAC Name:	3,6-bis(3,5-dimethylpyrazol-1-yl)-1,4-dihydro-1,2,4,5-tetrazine
Description:	3,6-Bis(3,5-dimethylpyrazol-1-yl)-1,2-dihydro-1,2,4,5-tetrazine is used to synthesize 3-arylamino-6-benzylamino-1,2,4,5-tetrazines with antimalarial activities. It is also used to prepare 3,3'-azobis(6-amino-1,2,4,5-tetrazine) DAAT as a nitrogen-rich compound.
Molecular Weight:	272.31
Molecular Formula:	C12H16N8
Canonical SMILES:	CC1=CC(=NN1C2=NNC(=NN2)N3C(=CC(=N3)C)C)C
InChI:	InChI=1S/C12H16N8/c1-7-5-9(3)19(17-7)11-13-15-12(16-14-11)20-10(4)6-8(2)18-20/h5-6H,1-4H3,(H,13,14)(H,15,16)
InChI Key:	INBAVOCGMVJPTG-UHFFFAOYSA-N
References:	Nhu, D., et al. Bioorg. Med. Chem. Lett., 20, 4496 (2010); Kerth, J., et al. Propellants Explosives Pyrotechnics, 27, 111 (2002).

Complexity:	393
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	272.14979254
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	272.14979254
Rotatable Bond Count:	2
Topological Polar Surface Area:	84.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2