Geometry & MOs

Info

ID:	178702
PubChem CID:	76370773
Reduced:	N2C23H40 (1)
Stoich.:	A2B23C40 (1)
Weight, g/mol:	317.152812
ΔH_f, kcal/mol:	68.79
Dipole, Da:	1.83
IP(EA), eV:	-8.69(0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3-(4-methylphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC(C1CCC2C1(CCC3C2CCC4=CC(CCC34C)NC)C)NC

DOS

IR

Vibrations