Geometry & MOs

Info

ID:	131003
PubChem CID:	51142197
Reduced:	NOC5H6 (4)
Stoich.:	ABC5D6 (4)
Weight, g/mol:	391.082447
ΔH_f, kcal/mol:	-89.73
Dipole, Da:	4.29
IP(EA), eV:	-8.41(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CNC(=O)CN2C3=CC=CC=C3N=C2NCCO)OC

DOS

IR

Vibrations