Geometry & MOs

Info

ID:	133847
PubChem CID:	51600231
Reduced:	N5C16H26 (1)
Stoich.:	A5B16C26 (1)
Weight, g/mol:	165.088869
ΔH_f, kcal/mol:	62.51
Dipole, Da:	5.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754786
Charge, e:	1

Chem-info

IUPAC name:

[(3S)-5-methyl-3-(1,2,4-triazol-4-yl)-3H-pyrazol-4-yl]azanium

Drug info:

PubChemData

Smile

CC1=NN(C=C1C2=CN=CN2C[C@H](C)[NH+]3CCCCC3)C

DOS

IR

Vibrations