Geometry & MOs

Info

ID:	235156
PubChem CID:	92304142
Reduced:	NOS3H13C16 (1)
Stoich.:	ABC3D13E16 (1)
Weight, g/mol:	398.157661
ΔH_f, kcal/mol:	47.79
Dipole, Da:	2.98
IP(EA), eV:	-8.98(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-butan-2-yl]-4-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1N2C(=O)/C(=C/C3=CC=CS3)/SC2=S

DOS

IR

Vibrations