Geometry & MOs

Info

ID:	128351
PubChem CID:	51040975
Reduced:	O2F3N6H21C22 (1)
Stoich.:	A2B3C6D21E22 (1)
Weight, g/mol:	361.128723
ΔH_f, kcal/mol:	-128.43
Dipole, Da:	8.92
IP(EA), eV:	-8.99(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]triazole

Drug info:

PubChemData

Smile

CCC(C1=CN(N=N1)CC2=CC3=CC(=C(N3C=C2)C4=CC(=NC=C4)C)C(=O)N)(C(F)(F)F)O

DOS

IR

Vibrations