Geometry & MOs

Info

ID:	167212
PubChem CID:	74793596
Reduced:	ClSO2N4C23H28 (1)
Stoich.:	ABC2D4E23F28 (1)
Weight, g/mol:	458.154325
ΔH_f, kcal/mol:	37.11
Dipole, Da:	2.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.826981
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(3-chlorophenyl)-5-[[3-(2-methoxyphenyl)prop-2-enyl-methylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol

Drug info:

PubChemData

Smile

C[NH+](CC=CC1=CC=CC=C1OC)CC2=NN=C(N2C3=CC(=CC=C3)Cl)SCCCO

DOS

IR

Vibrations