Geometry & MOs

Info

ID:	86400
PubChem CID:	49885001
Reduced:	S2O3N5H23C24 (1)
Stoich.:	A2B3C5D23E24 (1)
Weight, g/mol:	502.144154
ΔH_f, kcal/mol:	13.99
Dipole, Da:	4.3
IP(EA), eV:	-8.75(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-methoxyphenyl)-2-[[4-ethyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=NC=CS1)SC2=NN=C(N2C3=CC=CC=C3)C4(COC5=CC=CC=C5O4)C

DOS

IR

Vibrations