Geometry & MOs

Info

ID:	121003
PubChem CID:	50753062
Reduced:	O2N5C17H19 (1)
Stoich.:	A2B5C17D19 (1)
Weight, g/mol:	393.216475
ΔH_f, kcal/mol:	2.04
Dipole, Da:	5.46
IP(EA), eV:	-8.9(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butyl-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

Drug info:

PubChemData

Smile

CCC(=O)N(CC1=CC=CC=C1)C2=NC3=NC(=C(C(=O)N3N2)C)C

DOS

IR

Vibrations