Geometry & MOs

Info

ID:	56065
PubChem CID:	17404144
Reduced:	N3O4C27H29 (1)
Stoich.:	A3B4C27D29 (1)
Weight, g/mol:	331.054611
ΔH_f, kcal/mol:	-68.44
Dipole, Da:	3.91
IP(EA), eV:	-8.65(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)NC(=O)C(C2=CC=CC=C2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations