Geometry & MOs

Info

ID:	133434
PubChem CID:	51525641
Reduced:	N3O5H28C30 (1)
Stoich.:	A3B5C28D30 (1)
Weight, g/mol:	324.055521
ΔH_f, kcal/mol:	-39.44
Dipole, Da:	20.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.971114
Charge, e:	-1

Chem-info

IUPAC name:

4-(2,1,3-benzoxadiazol-4-yl)-5-(4-methoxyphenyl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CC[C@H](C)C1=CC=CC=C1OCCN2C=C(C3=CC=CC=C32)/C=C\4/C(=O)N=C(N(C4=O)CC5=CC=CO5)[O-]

DOS

IR

Vibrations