Geometry & MOs

Info

ID:	86352
PubChem CID:	49884398
Reduced:	SN3O4C20H25 (1)
Stoich.:	AB3C4D20E25 (1)
Weight, g/mol:	452.151826
ΔH_f, kcal/mol:	-91.89
Dipole, Da:	6.09
IP(EA), eV:	-8.96(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-hydroxyphenyl)-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC(C)COC(=O)CSC1=NN=C(N1CC=C)C2(COC3=CC=CC=C3O2)C

DOS

IR

Vibrations