Geometry & MOs

Info

ID:	86145
PubChem CID:	49882154
Reduced:	SCl2O3N4H18C20 (1)
Stoich.:	AB2C3D4E18F20 (1)
Weight, g/mol:	452.188212
ΔH_f, kcal/mol:	-35.31
Dipole, Da:	3.68
IP(EA), eV:	-8.95(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-ethyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)NC4=C(C=CC=C4Cl)Cl

DOS

IR

Vibrations