Geometry & MOs

Info

ID:	85953
PubChem CID:	49880554
Reduced:	SN4O5C22H22 (1)
Stoich.:	AB4C5D22E22 (1)
Weight, g/mol:	439.156577
ΔH_f, kcal/mol:	-103.66
Dipole, Da:	5.72
IP(EA), eV:	-9.06(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)NC4=CC=CC=C4C(=O)OC

DOS

IR

Vibrations