Geometry & MOs

Info

ID:	86139
PubChem CID:	49882142
Reduced:	OS3N5C16H17 (1)
Stoich.:	AB3C5D16E17 (1)
Weight, g/mol:	399.107519
ΔH_f, kcal/mol:	70.47
Dipole, Da:	4.4
IP(EA), eV:	-9.04(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 2-[[4-methyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CC(C(=O)NC1=NC=CS1)SC2=NN=C(N2C)CSC3=CC=CC=C3

DOS

IR

Vibrations