Geometry & MOs

Info

ID:	86003
PubChem CID:	49880963
Reduced:	S2O3N6C22H26 (1)
Stoich.:	A2B3C6D22E26 (1)
Weight, g/mol:	435.080826
ΔH_f, kcal/mol:	12.06
Dipole, Da:	7.27
IP(EA), eV:	-9.11(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=NN=C(S1)C(C)C)SC2=NN=C(N2CC=C)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations