Geometry & MOs

Info

ID:	120904
PubChem CID:	50749861
Reduced:	ClSN3O5H18C21 (1)
Stoich.:	ABC3D5E18F21 (1)
Weight, g/mol:	349.19026
ΔH_f, kcal/mol:	-129.57
Dipole, Da:	4.03
IP(EA), eV:	-9.6(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylethanone

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N=C3N2CCS3(=O)=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations