Geometry & MOs

Info

ID:	136449
PubChem CID:	52044931
Reduced:	ClO2N3H16C19 (1)
Stoich.:	AB2C3D16E19 (1)
Weight, g/mol:	370.063282
ΔH_f, kcal/mol:	29.9
Dipole, Da:	4.44
IP(EA), eV:	-9.2(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3-cyanophenyl)methyl 1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C=C(N=N2)C(=O)OCC3=CC=C(C=C3)C=C)Cl

DOS

IR

Vibrations