Geometry & MOs

Info

ID:	159023
PubChem CID:	57244571
Reduced:	NS2O4C13H21 (1)
Stoich.:	AB2C4D13E21 (1)
Weight, g/mol:	363.134969
ΔH_f, kcal/mol:	-189.11
Dipole, Da:	7.23
IP(EA), eV:	-9.44(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(4-chlorobut-3-en-2-yloxy)phenoxy]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

Drug info:

PubChemData

Smile

CCC1(C(SCN1C(=O)O)C(=O)C(C)CSC(=O)C)C

DOS

IR

Vibrations