Geometry & MOs

Info

ID:	301721
PubChem CID:	123093014
Reduced:	O2S2N4H20C23 (1)
Stoich.:	A2B2C4D20E23 (1)
Weight, g/mol:	528.19619
ΔH_f, kcal/mol:	78.41
Dipole, Da:	4.2
IP(EA), eV:	-8.91(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[4-[(Z)-(2-chloro-4-nonoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=CC(=C1)CSC2=NN=C(N2/N=C\C3=CC=CS3)CC4=CC=CC=C4

DOS

IR

Vibrations