Geometry & MOs

Info

ID:	166481
PubChem CID:	74698333
Reduced:	NSO5C21H26 (1)
Stoich.:	ABC5D21E26 (1)
Weight, g/mol:	313.058164
ΔH_f, kcal/mol:	-196.1
Dipole, Da:	6.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.815316
Charge, e:	-1

Chem-info

IUPAC name:

5-(3-methylphenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CCCCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3CC=CCC3C(=O)[O-]

DOS

IR

Vibrations