Geometry & MOs

Info

ID:	176309
PubChem CID:	76031889
Reduced:	BrN3O6H17C26 (1)
Stoich.:	AB3C6D17E26 (1)
Weight, g/mol:	408.116859
ΔH_f, kcal/mol:	-99.4
Dipole, Da:	4.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.084927
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-(4-fluorophenyl)pyrazol-4-ylidene]methylamino]-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

CN1C(=O)C2=C(N3C4=C(C=CC(=C4)C(=O)O)OC(=C3C2=[N+](C1=O)C)C5=CC=C(O5)Br)C6=CC=CC=C6

DOS

IR

Vibrations