Geometry & MOs

Info

ID:	403303
PubChem CID:	135059619
Reduced:	ISN2O2H15C17 (1)
Stoich.:	ABC2D2E15F17 (1)
Weight, g/mol:	375.0041
ΔH_f, kcal/mol:	3.72
Dipole, Da:	4.9
IP(EA), eV:	-9.02(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-5-(4-methoxyphenyl)-1-(phenylsulfanylmethyl)triazole

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H](CC3=C2C=C(C=C3)C#N)CI

DOS

IR

Vibrations