Geometry & MOs

Info

ID:	86152
PubChem CID:	49882199
Reduced:	SO3N4H26C27 (1)
Stoich.:	AB3C4D26E27 (1)
Weight, g/mol:	536.128504
ΔH_f, kcal/mol:	-5.12
Dipole, Da:	7.34
IP(EA), eV:	-8.72(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(5-chloro-2-methoxyphenyl)-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)SC(C)C(=O)NC5=CC=C(C=C5)C

DOS

IR

Vibrations