Geometry & MOs

Info

ID:	86479
PubChem CID:	49886028
Reduced:	S2N3H21C23 (1)
Stoich.:	A2B3C21D23 (1)
Weight, g/mol:	440.170454
ΔH_f, kcal/mol:	124.1
Dipole, Da:	5.77
IP(EA), eV:	-8.86(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

CN1C(=NN=C1SC(C2=CC=CC=C2)C3=CC=CC=C3)CSC4=CC=CC=C4

DOS

IR

Vibrations