Geometry & MOs

Info

ID:	301621
PubChem CID:	123088628
Reduced:	SN5H25C30 (1)
Stoich.:	AB5C25D30 (1)
Weight, g/mol:	457.02081
ΔH_f, kcal/mol:	188.68
Dipole, Da:	6.21
IP(EA), eV:	-8.62(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CN1C=C(C2=CC=CC=C21)/C=N\N3C(=NN=C3SCC4=CC=CC5=CC=CC=C54)CC6=CC=CC=C6

DOS

IR

Vibrations