Geometry & MOs

Info

ID:	86318
PubChem CID:	49884080
Reduced:	S2O3N5C24H25 (1)
Stoich.:	A2B3C5D24E25 (1)
Weight, g/mol:	466.203862
ΔH_f, kcal/mol:	-14.15
Dipole, Da:	3.14
IP(EA), eV:	-8.85(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)butanamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NC2=NC3=C(S2)C=C(C=C3)C)C4(COC5=CC=CC=C5O4)C

DOS

IR

Vibrations