Geometry & MOs

Info

ID:	144210
PubChem CID:	53332833
Reduced:	O3N5C28H31 (1)
Stoich.:	A3B5C28D31 (1)
Weight, g/mol:	313.19026
ΔH_f, kcal/mol:	-30.26
Dipole, Da:	4.35
IP(EA), eV:	-8.53(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(3,4-dimethylphenyl)triazol-4-yl]-(4-ethylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NN3C=CN(C(=O)C3=C2)CCC(=O)N4CCN(CC4)C5=CC(=CC=C5)OC)C

DOS

IR

Vibrations