Geometry & MOs

Info

ID:	370786
PubChem CID:	127340568
Reduced:	O2N3C24H27 (1)
Stoich.:	A2B3C24D27 (1)
Weight, g/mol:	395.268511
ΔH_f, kcal/mol:	-5.01
Dipole, Da:	8.67
IP(EA), eV:	-8.98(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-cyclopentyl-1,4-diazepan-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone

Drug info:

PubChemData

Smile

C1CCC(C1)N2CCCN(CC2)C(=O)C3=CC(=CC=C3)OC4=CC=C(C=C4)C#N

DOS

IR

Vibrations