Geometry & MOs

Info

ID:	196740
PubChem CID:	78872806
Reduced:	O2N3C23H27 (1)
Stoich.:	A2B3C23D27 (1)
Weight, g/mol:	443.193295
ΔH_f, kcal/mol:	-22.8
Dipole, Da:	1.63
IP(EA), eV:	-8.44(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(4-methylphenyl)triazol-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CCC1=C(C=NN1CC2=CC=CC=C2)C(=O)NC(C)C3=C(C=CC(=C3)C)OC

DOS

IR

Vibrations