Geometry & MOs

Info

ID:	86404
PubChem CID:	49885208
Reduced:	S2O4N5C25H29 (1)
Stoich.:	A2B4C5D25E29 (1)
Weight, g/mol:	482.162391
ΔH_f, kcal/mol:	-95.67
Dipole, Da:	2.51
IP(EA), eV:	-8.78(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-dimethoxyphenyl)-2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N)C4C(OC5=CC=CC=C5O4)C

DOS

IR

Vibrations