Geometry & MOs

Info

ID:	141480
PubChem CID:	52881025
Reduced:	OSN7H19C23 (1)
Stoich.:	ABC7D19E23 (1)
Weight, g/mol:	441.137179
ΔH_f, kcal/mol:	146.25
Dipole, Da:	7.79
IP(EA), eV:	-9.39(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(S)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=NC(=NN1)[C@@H](C2=CC=CC=C2)NC(=O)C3=NN(C(=N3)C4=CC=CS4)C5=CC=CC=C5

DOS

IR

Vibrations