Geometry & MOs

Info

ID:	86112
PubChem CID:	49881927
Reduced:	ClOS2N4C22H23 (1)
Stoich.:	ABC2D4E22F23 (1)
Weight, g/mol:	490.149718
ΔH_f, kcal/mol:	47.68
Dipole, Da:	5.21
IP(EA), eV:	-8.88(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)NC(=O)C(C)SC2=NN=C(N2CC=C)CSC3=CC=CC=C3

DOS

IR

Vibrations