Geometry & MOs

Info

ID:	86471
PubChem CID:	49885968
Reduced:	S2N3C18H19 (1)
Stoich.:	A2B3C18D19 (1)
Weight, g/mol:	412.102768
ΔH_f, kcal/mol:	88.03
Dipole, Da:	3.08
IP(EA), eV:	-8.72(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[2-[[4-methyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CSC2=NN=C(N2C)CSC3=CC=CC=C3

DOS

IR

Vibrations