Geometry & MOs

Info

ID:	39436
PubChem CID:	8140787
Reduced:	N4O6H18C19 (1)
Stoich.:	A4B6C18D19 (1)
Weight, g/mol:	331.146681
ΔH_f, kcal/mol:	-93.87
Dipole, Da:	4.66
IP(EA), eV:	-9.45(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NN1C(=O)[C@@](NC1=O)(C)C2=CC=C(C=C2)[N+](=O)[O-])OC3=CC=CC=C3

DOS

IR

Vibrations