Geometry & MOs

Info

ID:	214192
PubChem CID:	84970648
Reduced:	SN8C21H25 (1)
Stoich.:	AB8C21D25 (1)
Weight, g/mol:	411.151567
ΔH_f, kcal/mol:	194.71
Dipole, Da:	5.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.141143
Charge, e:	1

Chem-info

IUPAC name:

[4-(3-fluorophenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)N2C(=S)N(N=N2)C[NH+](C)C(C)C3=CC=C(C=C3)N4C=NC=N4

DOS

IR

Vibrations