Geometry & MOs

Info

ID:	301610
PubChem CID:	123087804
Reduced:	BrOSN4H21C23 (1)
Stoich.:	ABCD4E21F23 (1)
Weight, g/mol:	450.12811
ΔH_f, kcal/mol:	104.75
Dipole, Da:	4.65
IP(EA), eV:	-8.73(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(3-chloro-4-propoxyphenyl)-N-[3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC=CC4=CC=CC=C43)C)Br

DOS

IR

Vibrations