Geometry & MOs

Info

ID:	360212
PubChem CID:	127300855
Reduced:	O2N6C21H26 (1)
Stoich.:	A2B6C21D26 (1)
Weight, g/mol:	393.227709
ΔH_f, kcal/mol:	-9.77
Dipole, Da:	2.46
IP(EA), eV:	-8.8(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=NC2=CC=CC=C2C(=O)N1CC(=O)N3CCCN(CC3)CC4=CN(N=C4)C

DOS

IR

Vibrations