Geometry & MOs

Info

ID:	41693
PubChem CID:	8146836
Reduced:	O2N3C24H28 (1)
Stoich.:	A2B3C24D28 (1)
Weight, g/mol:	325.148693
ΔH_f, kcal/mol:	8.39
Dipole, Da:	9.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774109
Charge, e:	1

Chem-info

IUPAC name:

benzyl-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)[C@H](C(C)C)[NH2+]CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations