Geometry & MOs

Info

ID:	173760
PubChem CID:	75679638
Reduced:	ON6C21H29 (1)
Stoich.:	AB6C21D29 (1)
Weight, g/mol:	367.224635
ΔH_f, kcal/mol:	34.15
Dipole, Da:	3.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.901080
Charge, e:	1

Chem-info

IUPAC name:

dimethyl-[1-(4-methylphenyl)-2-[(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)amino]ethyl]azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(CNC(=O)C2=NC3=NC=NN3C(=C2)C(C)(C)C)[NH+](C)C

DOS

IR

Vibrations