Geometry & MOs

Info

ID:	43578
PubChem CID:	10321491
Reduced:	O3N5C25H31 (1)
Stoich.:	A3B5C25D31 (1)
Weight, g/mol:	449.221561
ΔH_f, kcal/mol:	-69.46
Dipole, Da:	3.75
IP(EA), eV:	-8.1(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-5-butyl-4-[[4-(2-cyanophenyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=N1)N3CCCC3)C(=O)N(C2=O)CC(CN4CCN(CC4)C5=CC=CC=C5)O

DOS

IR

Vibrations