Geometry & MOs

Info

ID:	168226
PubChem CID:	74938585
Reduced:	NO5C22H22 (1)
Stoich.:	AB5C22D22 (1)
Weight, g/mol:	419.12902
ΔH_f, kcal/mol:	-103.93
Dipole, Da:	8.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768418
Charge, e:	-1

Chem-info

IUPAC name:

4-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2C(=C(C3=CC=CC=C3)[O-])C(=O)C(=O)N2CCOC

DOS

IR

Vibrations