7-Chloro-5-(methylthio)[1,2,4]triazolo[1,5-a][1,3,5]triazine - CAS 1620842-89-8

Catalog:	BB070202
Product Name:	7-Chloro-5-(methylthio)[1,2,4]triazolo[1,5-a][1,3,5]triazine
CAS:	1620842-89-8
Synonyms:	7-Chloro-5-(methylthio)[1,2,4]triazolo[1,5-a][1,3,5]triazine

Technical Data

IUPAC Name:	7-chloro-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazine
Description:	7-Chloro-5-(methylthio)[1,2,4]triazolo[1,5-a][1,3,5]triazine is a useful intermediate in the synthesis of heteroaryl and heterocyclic compounds that functions as inhibitors of PI3K used in the treatment of inflammatory and autoimmune disorders.
Molecular Weight:	201.64
Molecular Formula:	C5H4ClN5S
Canonical SMILES:	CSC1=NC2=NC=NN2C(=N1)Cl
InChI:	InChI=1S/C5H4ClN5S/c1-12-5-9-3(6)11-4(10-5)7-2-8-11/h2H,1H3
InChI Key:	CGLFNOLZRXFWBJ-UHFFFAOYSA-N
References:	Su, W., et al. From PCT Int. Appl. (2014), WO 2014015675 A1 20140130.

Complexity:	170
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	200.987594
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	200.987594
Rotatable Bond Count:	1
Topological Polar Surface Area:	81.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7