Geometry & MOs

Info

ID:	86456
PubChem CID:	49885793
Reduced:	SN4O4C28H28 (1)
Stoich.:	AB4C4D28E28 (1)
Weight, g/mol:	522.112854
ΔH_f, kcal/mol:	-39.93
Dipole, Da:	2.34
IP(EA), eV:	-8.55(-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]acetamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=C(C=C1)OC)SC2=NN=C(N2C3=CC=CC=C3)C4C(OC5=CC=CC=C5O4)C

DOS

IR

Vibrations