Geometry & MOs

Info

ID:	61415
PubChem CID:	26709097
Reduced:	ON4C24H28 (1)
Stoich.:	AB4C24D28 (1)
Weight, g/mol:	468.03679
ΔH_f, kcal/mol:	47.88
Dipole, Da:	3.25
IP(EA), eV:	-9.17(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1-benzyltriazol-4-yl)-N-[2-[(4-bromothiophen-2-yl)methyl]pyrazol-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@@H](C(C)C)NC(=O)/C=C/C2=CN(N=N2)CC3=CC=CC=C3

DOS

IR

Vibrations