Geometry & MOs

Info

ID:	157924
PubChem CID:	56459045
Reduced:	O2N7H19C20 (1)
Stoich.:	A2B7C19D20 (1)
Weight, g/mol:	444.190989
ΔH_f, kcal/mol:	80.01
Dipole, Da:	8.46
IP(EA), eV:	-9.65(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-methyl-1-[4-[[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]carbamoyl]phenyl]pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=NC(=NN1)C(C2=CC=CC=C2)NC(=O)CCC3=NC(=NO3)C4=CN=CC=C4

DOS

IR

Vibrations