Geometry & MOs

Info

ID:	360213
PubChem CID:	127300856
Reduced:	ON7C21H27 (1)
Stoich.:	AB7C21D27 (1)
Weight, g/mol:	393.227709
ΔH_f, kcal/mol:	72.0
Dipole, Da:	3.22
IP(EA), eV:	-8.63(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=C(N=N2)C(=O)N3CCCN(CC3)CC4=CN(N=C4)C)C

DOS

IR

Vibrations