Geometry & MOs

Info

ID:	140318
PubChem CID:	52681893
Reduced:	BrN3O3C23H28 (1)
Stoich.:	AB3C3D23E28 (1)
Weight, g/mol:	404.224597
ΔH_f, kcal/mol:	-88.29
Dipole, Da:	6.52
IP(EA), eV:	-8.87(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,4-dimethylphenoxy)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]propanamide

Drug info:

PubChemData

Smile

CCCNC(=O)CN1CCC(CC1)NC(=O)C2=CC=CC=C2OC3=CC(=CC=C3)Br

DOS

IR

Vibrations