Geometry & MOs

Info

ID:	86433
PubChem CID:	49885481
Reduced:	SO3N4H22C24 (1)
Stoich.:	AB3C4D22E24 (1)
Weight, g/mol:	435.161663
ΔH_f, kcal/mol:	19.53
Dipole, Da:	3.35
IP(EA), eV:	-8.76(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,4-dimethylphenyl)-2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC(=O)C4=CNC5=CC=CC=C54

DOS

IR

Vibrations