Geometry & MOs

Info

ID:	48623
PubChem CID:	11110115
Reduced:	Cl2N3O3H7C13 (1)
Stoich.:	A2B3C3D7E13 (1)
Weight, g/mol:	323.059217
ΔH_f, kcal/mol:	-84.67
Dipole, Da:	5.68
IP(EA), eV:	-9.76(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C(=O)C2=CNC3=C2NC(=O)NC3=O)Cl)Cl

DOS

IR

Vibrations