Geometry & MOs

Info

ID:	320138
PubChem CID:	126658446
Reduced:	ClO6N8C33H47 (1)
Stoich.:	AB6C8D33E47 (1)
Weight, g/mol:	366.129217
ΔH_f, kcal/mol:	-205.14
Dipole, Da:	5.73
IP(EA), eV:	-8.56(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-6-[3-(1,1-difluoroethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCCN(CCOC2=CC=C(C=C2)CCCCN=C(N)NC(=O)C3=C(N=C(C(=N3)Cl)N)N)C[C@@H](C[C@@H]([C@@H](CO)O)O)O

DOS

IR

Vibrations