Geometry & MOs

Info

ID:	173759
PubChem CID:	75679637
Reduced:	O2N3C21H26 (1)
Stoich.:	A2B3C21D26 (1)
Weight, g/mol:	381.240285
ΔH_f, kcal/mol:	-6.56
Dipole, Da:	4.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.003736
Charge, e:	1

Chem-info

IUPAC name:

[2-[(7-tert-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)amino]-1-(4-methylphenyl)ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(CNC(=O)C2=CNC3=C2C=C(C=C3)OC)[NH+](C)C

DOS

IR

Vibrations