Geometry & MOs

Info

ID:	41691
PubChem CID:	8146833
Reduced:	O2N3C24H27 (1)
Stoich.:	A2B3C24D27 (1)
Weight, g/mol:	403.05921
ΔH_f, kcal/mol:	-11.07
Dipole, Da:	7.82
IP(EA), eV:	-8.99(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

benzyl-[[5-(2-bromophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-ethylazanium

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)[C@@H](C(C)C)NCC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations