Geometry & MOs

Info

ID:	36236
PubChem CID:	7982273
Reduced:	ClSN3O4H14C16 (1)
Stoich.:	ABC3D4E14F16 (1)
Weight, g/mol:	387.080826
ΔH_f, kcal/mol:	-59.88
Dipole, Da:	8.83
IP(EA), eV:	-8.78(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)C2=NC(=NN2)SCC3=CC=C(O3)C(=O)OC

DOS

IR

Vibrations