Geometry & MOs

Info

ID:	302811
PubChem CID:	124396639
Reduced:	ON5H23C28 (1)
Stoich.:	AB5C23D28 (1)
Weight, g/mol:	498.07251
ΔH_f, kcal/mol:	103.3
Dipole, Da:	7.53
IP(EA), eV:	-8.87(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)NC(=O)CN2C=C(C3=CC=CC=C32)/C=C(/C#N)\C4=NC5=C(N4)C=C(C=C5)C

DOS

IR

Vibrations