Geometry & MOs

Info

ID:	159046
PubChem CID:	57260065
Reduced:	ClNSO3C33H34 (1)
Stoich.:	ABCD3E33F34 (1)
Weight, g/mol:	314.057053
ΔH_f, kcal/mol:	-72.33
Dipole, Da:	4.68
IP(EA), eV:	-9.02(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-chlorophenyl)-5-methyl-3-(2-nitrophenyl)-1,2,4-triazole

Drug info:

PubChemData

Smile

C[C@H](CS[C@H](CCC1=CC=CC=C1C(C)(C)O)C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)C(=O)O

DOS

IR

Vibrations