Geometry & MOs

Info

ID:	446142
PubChem CID:	135272703
Reduced:	ON7C23H25 (1)
Stoich.:	AB7C23D25 (1)
Weight, g/mol:	247.179696
ΔH_f, kcal/mol:	78.83
Dipole, Da:	6.72
IP(EA), eV:	-9.13(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,5-dimethyl-5-pyrazol-1-ylhexan-2-yl)-1,2,4-triazole

Drug info:

PubChemData

Smile

CCC1=NC(=CC=C1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC(=CC=C4)C(C)(C)O)N

DOS

IR

Vibrations