Geometry & MOs

Info

ID:	85985
PubChem CID:	49880828
Reduced:	S2O3N5C21H25 (1)
Stoich.:	A2B3C5D21E25 (1)
Weight, g/mol:	470.162391
ΔH_f, kcal/mol:	-32.35
Dipole, Da:	3.36
IP(EA), eV:	-8.79(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=NC(=C(S1)C)C)SC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations