Geometry & MOs

Info

ID:	40096
PubChem CID:	8143555
Reduced:	O2N3H21C25 (1)
Stoich.:	A2B3C21D25 (1)
Weight, g/mol:	378.12811
ΔH_f, kcal/mol:	42.53
Dipole, Da:	8.95
IP(EA), eV:	-9.14(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@H](C2=CC=CC=C2)NCC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations