Geometry & MOs

Info

ID:	86135
PubChem CID:	49882130
Reduced:	SO3N6H22C24 (1)
Stoich.:	AB3C6D22E24 (1)
Weight, g/mol:	454.14749
ΔH_f, kcal/mol:	21.72
Dipole, Da:	10.24
IP(EA), eV:	-8.69(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)C(=C2NC3=CC=CC=C3N2)C#N)C4C(OC5=CC=CC=C5O4)C

DOS

IR

Vibrations