Geometry & MOs

Info

ID:	301630
PubChem CID:	123089204
Reduced:	ClSN5H16C19 (1)
Stoich.:	ABC5D16E19 (1)
Weight, g/mol:	433.193632
ΔH_f, kcal/mol:	148.6
Dipole, Da:	8.48
IP(EA), eV:	-8.91(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[5-ethyl-4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=CC=C2Cl)SCC3=CC=C(C=C3)C#N

DOS

IR

Vibrations