Geometry & MOs

Info

ID:	85954
PubChem CID:	49880606
Reduced:	SN3O4C23H25 (1)
Stoich.:	AB3C4D23E25 (1)
Weight, g/mol:	378.115047
ΔH_f, kcal/mol:	-82.28
Dipole, Da:	3.11
IP(EA), eV:	-8.92(-0.89)
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]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)OC(=O)C1=CC=C(C=C1)CSC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations