1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-5-[(8R)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1,2,4-thiadiazole

2.1.2 InChI

InChI=1S/C9H12N6S/c1-5-7-12-13-8(15(7)4-3-10-5)9-11-6(2)14-16-9/h5,10H,3-4H2,1-2H3/t5-/m1/s1

2.1.3 InChI Key

ZBOTZOCIHCIMQA-RXMQYKEDSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl16048971

2. 1429558-08-6

2.3 Create Date

2013-06-11

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂N₆S
Molecular Weight	236.30 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	96.8
Heavy Atom Count	16
Formal Charge	0
Complexity	264
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Fezolinetant Impurity 3