Geometry & MOs

Info

ID:	214193
PubChem CID:	84970650
Reduced:	FSN8C19H20 (1)
Stoich.:	ABC8D19E20 (1)
Weight, g/mol:	344.16574
ΔH_f, kcal/mol:	143.05
Dipole, Da:	3.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.848992
Charge, e:	1

Chem-info

IUPAC name:

(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)N2C=NC=N2)[NH+](C)CN3C(=S)N(N=N3)C4=CC(=CC=C4)F

DOS

IR

Vibrations