Geometry & MOs

Info

ID:	85973
PubChem CID:	49880724
Reduced:	SN3O3C23H27 (1)
Stoich.:	AB3C3D23E27 (1)
Weight, g/mol:	473.127009
ΔH_f, kcal/mol:	-36.7
Dipole, Da:	3.39
IP(EA), eV:	-8.64(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-cyano-2-methylpyrazol-3-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)OCCCSC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations