Geometry & MOs

Info

ID:	134116
PubChem CID:	51645175
Reduced:	ClSN3O3C23H28 (1)
Stoich.:	ABC3D3E23F28 (1)
Weight, g/mol:	445.12269
ΔH_f, kcal/mol:	-56.86
Dipole, Da:	3.34
IP(EA), eV:	-8.82(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one

Drug info:

PubChemData

Smile

CC(C)CCN1C(=NN=C1SC[C@H](COC2=CC=C(C=C2)Cl)O)COC3=CC=CC=C3

DOS

IR

Vibrations