Geometry & MOs

Info

ID:	86157
PubChem CID:	49882205
Reduced:	ClOS2N4C20H21 (1)
Stoich.:	ABC2D4E20F21 (1)
Weight, g/mol:	414.082033
ΔH_f, kcal/mol:	33.98
Dipole, Da:	8.87
IP(EA), eV:	-8.79(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-ethyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C(C)SC2=NN=C(N2C)CSC3=CC=CC=C3)Cl

DOS

IR

Vibrations