Geometry & MOs

Info

ID:	126476
PubChem CID:	50966289
Reduced:	O3N4C20H22 (1)
Stoich.:	A3B4C20D22 (1)
Weight, g/mol:	364.201159
ΔH_f, kcal/mol:	-81.35
Dipole, Da:	6.08
IP(EA), eV:	-8.92(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone

Drug info:

PubChemData

Smile

CC1CC2=CC=CC=C2N1C(=O)C(=O)N3CCC4=C(CC3)NC(=NC4=O)C

DOS

IR

Vibrations