Geometry & MOs

Info

ID:	86365
PubChem CID:	49884597
Reduced:	SN4O5C23H24 (1)
Stoich.:	AB4C5D23E24 (1)
Weight, g/mol:	378.115047
ΔH_f, kcal/mol:	-114.63
Dipole, Da:	4.51
IP(EA), eV:	-9.01(-0.95)
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]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=CC=C1NC(=O)CSC2=NN=C(N2C)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations