Geometry & MOs

Info

ID:	36237
PubChem CID:	7982274
Reduced:	ClSO2N3H18C19 (1)
Stoich.:	ABC2D3E18F19 (1)
Weight, g/mol:	401.096476
ΔH_f, kcal/mol:	2.8
Dipole, Da:	7.46
IP(EA), eV:	-8.49(-0.97)
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-(3,4-dimethylphenyl)propan-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)[C@@H](C)SC2=NNC(=N2)C3=C(C=CC(=C3)Cl)OC

DOS

IR

Vibrations