Geometry & MOs

Info

ID:	268507
PubChem CID:	103599677
Reduced:	O2N6C23H24 (1)
Stoich.:	A2B6C23D24 (1)
Weight, g/mol:	413.196408
ΔH_f, kcal/mol:	62.16
Dipole, Da:	3.84
IP(EA), eV:	-8.49(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC=C(O1)C2=NN(C=C2C=CC(=O)N(C)CC3=NN=C(N3C)C)C4=CC=CC=C4

DOS

IR

Vibrations