Geometry & MOs

Info

ID:	86116
PubChem CID:	49881987
Reduced:	OS2N4C25H30 (1)
Stoich.:	AB2C4D25E30 (1)
Weight, g/mol:	430.076947
ΔH_f, kcal/mol:	46.58
Dipole, Da:	4.53
IP(EA), eV:	-9.1(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(phenylsulfanylmethyl)-1,2,4-triazole

Drug info:

PubChemData

Smile

CCC1=C(C(=CC=C1)CC)NC(=O)C(C)SC2=NN=C(N2CC=C)CSC3=CC=CC=C3

DOS

IR

Vibrations