Geometry & MOs

Info

ID:	68889
PubChem CID:	46511225
Reduced:	N3O5C17H19 (1)
Stoich.:	A3B5C17D19 (1)
Weight, g/mol:	386.100146
ΔH_f, kcal/mol:	-119.51
Dipole, Da:	2.72
IP(EA), eV:	-8.46(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=NC=C(C=C1)C(=O)NNC(=O)C2=CC(=C(C(=C2)OC)OC)OC

DOS

IR

Vibrations