Geometry & MOs

Info

ID:	193996
PubChem CID:	78465010
Reduced:	ClNO2C14H21 (1)
Stoich.:	ABC2D14E21 (1)
Weight, g/mol:	403.142642
ΔH_f, kcal/mol:	-67.01
Dipole, Da:	8.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.075780
Charge, e:	1

Chem-info

IUPAC name:

1-[4-(4-fluorophenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)Cl)C[NH2+]CC2CCCO2

DOS

IR

Vibrations