Geometry & MOs

Info

ID:	86143
PubChem CID:	49882151
Reduced:	SN3O3C22H25 (1)
Stoich.:	AB3C3D22E25 (1)
Weight, g/mol:	424.156912
ΔH_f, kcal/mol:	-31.74
Dipole, Da:	4.95
IP(EA), eV:	-8.83(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)OCCSC2=NN=C(N2C)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations