Geometry & MOs

Info

ID:	86339
PubChem CID:	49884179
Reduced:	SO3N7C20H21 (1)
Stoich.:	AB3C7D20E21 (1)
Weight, g/mol:	453.172228
ΔH_f, kcal/mol:	22.95
Dipole, Da:	10.13
IP(EA), eV:	-9.16(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 4-[[4-ethyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=C(C=NN2C)C#N)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations