Geometry & MOs

Info

ID:	166714
PubChem CID:	74724316
Reduced:	N3O3C31H34 (1)
Stoich.:	A3B3C31D34 (1)
Weight, g/mol:	405.057685
ΔH_f, kcal/mol:	2.06
Dipole, Da:	13.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.932604
Charge, e:	-1

Chem-info

IUPAC name:

5-(2-chlorophenyl)-4-[(3-phenoxyphenyl)methylideneamino]-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

COC1=CC(=C2CC3C4=CC=CC=C4OC5(N3N2)CC[NH+](CC5)C6CCCC7=CC=CC=C67)C=CC1=O

DOS

IR

Vibrations