Geometry & MOs

Info

ID:	359132
PubChem CID:	127297392
Reduced:	NOC12H21 (1)
Stoich.:	ABC12D21 (1)
Weight, g/mol:	277.19026
ΔH_f, kcal/mol:	-46.28
Dipole, Da:	2.72
IP(EA), eV:	-8.54(1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylpiperazin-2-one

Drug info:

PubChemData

Smile

COC1CCCN(C1)C2CCCC=C2

DOS

IR

Vibrations