Geometry & MOs

Info

ID:	133855
PubChem CID:	51601605
Reduced:	ClFN3O5H10C18 (1)
Stoich.:	ABC3D5E10F18 (1)
Weight, g/mol:	325.099731
ΔH_f, kcal/mol:	-118.32
Dipole, Da:	10.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808240
Charge, e:	0

Chem-info

IUPAC name:

3-(4-methoxyphenyl)-4-[(E)-1-pyridin-3-ylethylideneamino]-1H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N2C(=O)/C(=C\NC3=CC(=C(C=C3)Cl)C(=O)[O-])/C(=O)NC2=O)F

DOS

IR

Vibrations