Geometry & MOs

Info

ID:	40092
PubChem CID:	8143550
Reduced:	O2N3H22C25 (1)
Stoich.:	A2B3C22D25 (1)
Weight, g/mol:	372.104969
ΔH_f, kcal/mol:	59.47
Dipole, Da:	7.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.807152
Charge, e:	1

Chem-info

IUPAC name:

4-(4-chlorophenyl)-5-pyridin-4-yl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H](C2=CC=CC=C2)[NH2+]CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations