Geometry & MOs

Info

ID:	302158
PubChem CID:	124349726
Reduced:	ClO3N4C21H27 (1)
Stoich.:	AB3C4D21E27 (1)
Weight, g/mol:	492.06195
ΔH_f, kcal/mol:	-70.07
Dipole, Da:	5.86
IP(EA), eV:	-8.76(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CCN(C)[C@H]2CCC(=O)N(CC2)CC3=CC4=C(C=C3Cl)OCO4

DOS

IR

Vibrations