Geometry & MOs

Info

ID:	355735
PubChem CID:	127289827
Reduced:	N6C23H28 (1)
Stoich.:	A6B23C28 (1)
Weight, g/mol:	363.217144
ΔH_f, kcal/mol:	117.02
Dipole, Da:	5.32
IP(EA), eV:	-8.48(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-4-(6-methylpyridazin-3-yl)-1,4-diazepane

Drug info:

PubChemData

Smile

CC1=NN=C(C=C1)N2CCCN(CC2)CC3=NN(C4=C3CCC4)C5=CC=CC=C5

DOS

IR

Vibrations