Geometry & MOs

Info

ID:	301580
PubChem CID:	123086722
Reduced:	BrClOSN4C26H32 (1)
Stoich.:	ABCDE4F26G32 (1)
Weight, g/mol:	514.10381
ΔH_f, kcal/mol:	42.46
Dipole, Da:	10.59
IP(EA), eV:	-8.84(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-2-[[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]imino]-1-(2-hexoxyphenyl)ethanone

Drug info:

PubChemData

Smile

CCCCCCCCCOC1=CC(=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)Br)C)Cl

DOS

IR

Vibrations