Geometry & MOs

Info

ID:	86212
PubChem CID:	49882927
Reduced:	O3S3N5H21C22 (1)
Stoich.:	A3B3C5D21E22 (1)
Weight, g/mol:	443.133734
ΔH_f, kcal/mol:	9.73
Dipole, Da:	8.58
IP(EA), eV:	-8.83(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2C3=CC=CC=C3)SC(C)C(=O)NC4=NC=CS4

DOS

IR

Vibrations