Geometry & MOs

Info

ID:	80224
PubChem CID:	49833645
Reduced:	ClFN2O4H22C26 (1)
Stoich.:	ABC2D4E22F26 (1)
Weight, g/mol:	448.120526
ΔH_f, kcal/mol:	-124.87
Dipole, Da:	3.56
IP(EA), eV:	-8.72(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-yl)-2-[[5-(3-methylfuran-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OC(=O)N2CCC3=C(C2C4=CC(=C(C=C4)OC)F)NC5=C3C=C(C=C5)Cl

DOS

IR

Vibrations