Geometry & MOs

Info

ID:	102
PubChem CID:	2118
Reduced:	ClN4H13C17 (1)
Stoich.:	AB4C13D17 (1)
Weight, g/mol:	308.082874
ΔH_f, kcal/mol:	111.46
Dipole, Da:	6.34
IP(EA), eV:	-9.76(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

Drug info:

PubChemData

Smile

CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4

DOS

IR

Vibrations