Geometry & MOs

Info

ID:	301739
PubChem CID:	123093870
Reduced:	ClSO3N4C25H29 (1)
Stoich.:	ABC3D4E25F29 (1)
Weight, g/mol:	536.105182
ΔH_f, kcal/mol:	-33.47
Dipole, Da:	4.07
IP(EA), eV:	-8.91(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[5-butyl-4-[(Z)-(3,5-dichloro-2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OC(C)C)Cl)SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations