Geometry & MOs

Info

ID:	85958
PubChem CID:	49880643
Reduced:	S2O3N6C25H26 (1)
Stoich.:	A2B3C6D25E26 (1)
Weight, g/mol:	387.080826
ΔH_f, kcal/mol:	24.4
Dipole, Da:	1.5
IP(EA), eV:	-8.86(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=NN=C(S1)C(C)C)SC2=NN=C(N2C3=CC=CC=C3)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations