Geometry & MOs

Info

ID:	86169
PubChem CID:	49882256
Reduced:	S2N5O5C30H31 (1)
Stoich.:	A2B5C5D30E31 (1)
Weight, g/mol:	500.188212
ΔH_f, kcal/mol:	-78.47
Dipole, Da:	9.03
IP(EA), eV:	-9.09(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-ethylphenyl)-2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=CC=C(C=C5)S(=O)(=O)N6CCCCC6

DOS

IR

Vibrations