Geometry & MOs

Info

ID:	86347
PubChem CID:	49884308
Reduced:	S2O4N5C27H27 (1)
Stoich.:	A2B4C5D27E27 (1)
Weight, g/mol:	438.172562
ΔH_f, kcal/mol:	-60.81
Dipole, Da:	4.21
IP(EA), eV:	-8.92(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=CSC(=C2C(=O)N)NC(=O)C(C)SC3=NN=C(N3C)C4(COC5=CC=CC=C5O4)C

DOS

IR

Vibrations