Geometry & MOs

Info

ID:	393687
PubChem CID:	135021476
Reduced:	N3C23H29 (1)
Stoich.:	A3B23C29 (1)
Weight, g/mol:	423.194677
ΔH_f, kcal/mol:	75.45
Dipole, Da:	5.79
IP(EA), eV:	-9.13(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-4-(phenylmethoxymethyl)-5-(3-phenylmethoxyprop-1-ynyl)triazole

Drug info:

PubChemData

Smile

C1CCC(CC1)C#CC2=C(N=NN2CC3=CC=CC=C3)C4CCCCC4

DOS

IR

Vibrations