Geometry & MOs

Info

ID:	120910
PubChem CID:	50750176
Reduced:	ON6C22H22 (1)
Stoich.:	AB6C22D22 (1)
Weight, g/mol:	341.131031
ΔH_f, kcal/mol:	72.69
Dipole, Da:	9.19
IP(EA), eV:	-8.96(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC(=O)CC2=C(N3C(=NC(=N3)C4=CN=CC=C4)N=C2C)C

DOS

IR

Vibrations