Geometry & MOs

Info

ID:	28709
PubChem CID:	829102
Reduced:	ClOSN4H13C16 (1)
Stoich.:	ABCD4E13F16 (1)
Weight, g/mol:	213.126598
ΔH_f, kcal/mol:	83.36
Dipole, Da:	4.0
IP(EA), eV:	-9.38(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=NN=N2)SCC(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations