Geometry & MOs

Info

ID:	129005
PubChem CID:	51066080
Reduced:	BrN2O2H11C17 (1)
Stoich.:	AB2C2D11E17 (1)
Weight, g/mol:	388.172168
ΔH_f, kcal/mol:	19.42
Dipole, Da:	10.18
IP(EA), eV:	-9.4(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(5-benzyl-4-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(O1)C2=CC(=C(C(=O)N2)C#N)C3=CC=C(C=C3)Br

DOS

IR

Vibrations