Geometry & MOs

Info

ID:	144220
PubChem CID:	53333436
Reduced:	ClON4H11C12 (1)
Stoich.:	ABC4D11E12 (1)
Weight, g/mol:	331.180839
ΔH_f, kcal/mol:	52.91
Dipole, Da:	2.63
IP(EA), eV:	-9.86(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(5-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

Drug info:

PubChemData

Smile

C=CCNC(=O)C1=CN(N=N1)C2=CC(=CC=C2)Cl

DOS

IR

Vibrations