Geometry & MOs

Info

ID:	353190
PubChem CID:	127284370
Reduced:	ON2C8H9 (2)
Stoich.:	AB2C8D9 (2)
Weight, g/mol:	356.196074
ΔH_f, kcal/mol:	-36.91
Dipole, Da:	6.52
IP(EA), eV:	-9.27(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[5-methyl-1-(4-methylphenyl)triazol-4-yl]acetyl]-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)N)C(=O)C2=CN=CC3=CC=CC=C32

DOS

IR

Vibrations