Geometry & MOs

Info

ID:	168219
PubChem CID:	74937873
Reduced:	SO2N5H16C17 (1)
Stoich.:	AB2C5D16E17 (1)
Weight, g/mol:	417.00208
ΔH_f, kcal/mol:	98.3
Dipole, Da:	6.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.971011
Charge, e:	-1

Chem-info

IUPAC name:

4-[(5-bromo-2-methoxyphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)C=NN2C(=NN=C2[S-])C3=CN=CC=C3)OC

DOS

IR

Vibrations