Geometry & MOs

Info

ID:	54375
PubChem CID:	17137096
Reduced:	ClSO3N4C19H19 (1)
Stoich.:	ABC3D4E19F19 (1)
Weight, g/mol:	382.146347
ΔH_f, kcal/mol:	-32.59
Dipole, Da:	5.83
IP(EA), eV:	-8.58(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide

Drug info:

PubChemData

Smile

COCC1=NN=C(N1C2=CC=CC=C2)SCC(=O)NC3=CC(=C(C=C3)Cl)OC

DOS

IR

Vibrations