Geometry & MOs

Info

ID:	136462
PubChem CID:	52046006
Reduced:	O2N3C15H19 (1)
Stoich.:	A2B3C15D19 (1)
Weight, g/mol:	385.160183
ΔH_f, kcal/mol:	-31.86
Dipole, Da:	4.08
IP(EA), eV:	-9.47(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-tert-butylphenyl)methyl 1-[(3,5-difluorophenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)CN2C=C(N=N2)C(=O)OC(C)C)C

DOS

IR

Vibrations