Geometry & MOs

Info

ID:	84861
PubChem CID:	49870361
Reduced:	ClO2N5C17H18 (1)
Stoich.:	AB2C5D17E18 (1)
Weight, g/mol:	401.185175
ΔH_f, kcal/mol:	82.04
Dipole, Da:	5.02
IP(EA), eV:	-8.66(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3-[2-methyl-1-(6-phenyl-1H-indol-2-yl)propyl]-1,2-dihydrotriazol-5-yl]-N-oxoprop-2-enamide

Drug info:

PubChemData

Smile

CC(C)C(C1=CC2=C(N1)C=CC=C2Cl)N3C=C(NN3)/C=C/C(=O)N=O

DOS

IR

Vibrations