Geometry & MOs

Info

ID:	139888
PubChem CID:	52613016
Reduced:	O4N5C23H31 (1)
Stoich.:	A4B5C23D31 (1)
Weight, g/mol:	434.185509
ΔH_f, kcal/mol:	-33.52
Dipole, Da:	9.06
IP(EA), eV:	-9.06(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methylphenyl)-3-phenyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N3CCN(CC3)CC4=C(ON=C4C)C

DOS

IR

Vibrations