Geometry & MOs

Info

ID:	85977
PubChem CID:	49880739
Reduced:	S2O3N5H25C27 (1)
Stoich.:	A2B3C5D25E27 (1)
Weight, g/mol:	424.156912
ΔH_f, kcal/mol:	19.84
Dipole, Da:	7.26
IP(EA), eV:	-8.88(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=C(C(=C(S1)C)C)C#N)SC2=NN=C(N2C3=CC=CC=C3)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations