Geometry & MOs

Info

ID:	139337
PubChem CID:	52511812
Reduced:	OSN9H14C15 (1)
Stoich.:	ABC9D14E15 (1)
Weight, g/mol:	373.118416
ΔH_f, kcal/mol:	163.51
Dipole, Da:	7.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784588
Charge, e:	0

Chem-info

IUPAC name:

(2R)-N-propan-2-yl-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)N2C(=NN=N2)SCC3=NC4=NC(=NN4C(=C3)[O-])N

DOS

IR

Vibrations