Geometry & MOs

Info

ID:	31672
PubChem CID:	856004
Reduced:	OCl2N4H10C14 (1)
Stoich.:	AB2C4D10E14 (1)
Weight, g/mol:	317.038961
ΔH_f, kcal/mol:	48.63
Dipole, Da:	3.6
IP(EA), eV:	-9.22(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=NN2CC(=O)NC3=CC(=C(C=C3)Cl)Cl

DOS

IR

Vibrations