Geometry & MOs

Info

ID:	86375
PubChem CID:	49884741
Reduced:	S2O3N5C21H21 (1)
Stoich.:	A2B3C5D21E21 (1)
Weight, g/mol:	403.156577
ΔH_f, kcal/mol:	1.89
Dipole, Da:	5.7
IP(EA), eV:	-8.98(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

cyclohexyl 2-[[4-methyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)NC4=C(C(=C(S4)C)C)C#N

DOS

IR

Vibrations