Geometry & MOs

Info

ID:	132942
PubChem CID:	51449448
Reduced:	OSN5H14C18 (1)
Stoich.:	ABC5D14E18 (1)
Weight, g/mol:	349.099731
ΔH_f, kcal/mol:	166.08
Dipole, Da:	7.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.850350
Charge, e:	0

Chem-info

IUPAC name:

4-(2-methoxyphenyl)-3-[(3R)-5-phenyl-3H-pyrazol-3-yl]-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2C(=NN=C2[S-])[C@H]3C=C(N=N3)C4=CC=CC=C4

DOS

IR

Vibrations