Geometry & MOs

Info

ID:	301709
PubChem CID:	123092449
Reduced:	SO2N5C22H25 (1)
Stoich.:	AB2C5D22E25 (1)
Weight, g/mol:	414.091725
ΔH_f, kcal/mol:	39.95
Dipole, Da:	8.74
IP(EA), eV:	-8.56(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=C(C=C2)N(C)C)SCC3=CC(=CC=C3)C(=O)OC

DOS

IR

Vibrations