Geometry & MOs

Info

ID:	298577
PubChem CID:	117651300
Reduced:	FPN3O9C21H26 (1)
Stoich.:	ABC3D9E21F26 (1)
Weight, g/mol:	343.200825
ΔH_f, kcal/mol:	-402.26
Dipole, Da:	4.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758273
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[(2-phenyltriazol-4-yl)methyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CCC(C(=O)OC)N(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)[P+](=O)OC3=CC=CC=C3

DOS

IR

Vibrations