Geometry & MOs

Info

ID:	169874
PubChem CID:	75160008
Reduced:	N2O2C16H17 (2)
Stoich.:	A2B2C16D17 (2)
Weight, g/mol:	368.14193
ΔH_f, kcal/mol:	-53.69
Dipole, Da:	7.57
IP(EA), eV:	-8.21(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-1-[4-(7-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one

Drug info:

PubChemData

Smile

CC(CNC(=O)C1=CN=C(N=C1)C2=CC(=CC=C2)C(=O)N(C)CCC3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4

DOS

IR

Vibrations