Geometry & MOs

Info

ID:	40279
PubChem CID:	8143865
Reduced:	N3O3C15H17 (1)
Stoich.:	A3B3C15D17 (1)
Weight, g/mol:	400.11246
ΔH_f, kcal/mol:	-82.38
Dipole, Da:	3.86
IP(EA), eV:	-9.42(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(2-chlorophenoxy)methyl]-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=O)C(=O)N(C2=O)CC3=CC=CC=C3

DOS

IR

Vibrations