Geometry & MOs

Info

ID:	126176
PubChem CID:	50954612
Reduced:	NC4H4 (4)
Stoich.:	AB4C4 (4)
Weight, g/mol:	352.076075
ΔH_f, kcal/mol:	100.2
Dipole, Da:	4.89
IP(EA), eV:	-9.09(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(3-chlorophenyl)-5-piperidin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

CC1=NN(C(=N1)C2CCC2)C3=CC=CC4=C3N=CC=C4

DOS

IR

Vibrations