Geometry & MOs

Info

ID:	135506
PubChem CID:	51882550
Reduced:	OSN5C28H31 (1)
Stoich.:	ABC5D28E31 (1)
Weight, g/mol:	433.206208
ΔH_f, kcal/mol:	48.31
Dipole, Da:	5.36
IP(EA), eV:	-8.83(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C(C)C)NC(=O)[C@H](C)SC2=NN=C(N2C3=CC(=C(C=C3)C)C)C4=CC=NC=C4

DOS

IR

Vibrations