Geometry & MOs

Info

ID:	335619
PubChem CID:	127254481
Reduced:	ON7C18H23 (1)
Stoich.:	AB7C18D23 (1)
Weight, g/mol:	301.19026
ΔH_f, kcal/mol:	76.92
Dipole, Da:	8.65
IP(EA), eV:	-9.54(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-4-pyrrol-1-ylbutanamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)NC(C1=CC=CC=C1)C2=NC=CN2C)N3C=NN=N3

DOS

IR

Vibrations