Geometry & MOs

Info

ID:	247852
PubChem CID:	103077095
Reduced:	SCl2N4H8C12 (1)
Stoich.:	AB2C4D8E12 (1)
Weight, g/mol:	323.035607
ΔH_f, kcal/mol:	103.52
Dipole, Da:	6.35
IP(EA), eV:	-9.33(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

CC1=C(N2C(=NC=N2)N=C1Cl)SC3=CC(=CC=C3)Cl

DOS

IR

Vibrations