Geometry & MOs

Info

ID:	139213
PubChem CID:	52492842
Reduced:	O3N4C17H20 (1)
Stoich.:	A3B4C17D20 (1)
Weight, g/mol:	366.151433
ΔH_f, kcal/mol:	-28.26
Dipole, Da:	14.81
IP(EA), eV:	-7.9(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[(1R)-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CC2=NC3=C(C(=N2)[O-])OC4=CC=CC=C43)CCO

DOS

IR

Vibrations