Geometry & MOs

Info

ID:	234105
PubChem CID:	92297739
Reduced:	O3C16H16 (1)
Stoich.:	A3B16C16 (1)
Weight, g/mol:	525.115687
ΔH_f, kcal/mol:	-64.79
Dipole, Da:	1.74
IP(EA), eV:	-8.31(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[5-[(2,5-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide

Drug info:

PubChemData

Smile

C[C@H](C1=CC=CC=C1)C2=CC3=C(C=C2OC)OCO3

DOS

IR

Vibrations