Geometry & MOs

Info

ID:	301411
PubChem CID:	123080711
Reduced:	ClSO2N4H25C27 (1)
Stoich.:	ABC2D4E25F27 (1)
Weight, g/mol:	522.129253
ΔH_f, kcal/mol:	53.78
Dipole, Da:	5.31
IP(EA), eV:	-8.88(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(Z)-[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl] 4-fluorobenzoate

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3)SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations