Geometry & MOs

Info

ID:	301697
PubChem CID:	123092157
Reduced:	SN5O6C22H23 (1)
Stoich.:	AB5C6D22E23 (1)
Weight, g/mol:	496.214427
ΔH_f, kcal/mol:	-36.95
Dipole, Da:	5.96
IP(EA), eV:	-9.11(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCOC1=CC(=CC(=C1OC)[N+](=O)[O-])/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)C(=O)OC)C

DOS

IR

Vibrations