Geometry & MOs

Info

ID:	421444
PubChem CID:	135116021
Reduced:	ON4C22H26 (1)
Stoich.:	AB4C22D26 (1)
Weight, g/mol:	247.154544
ΔH_f, kcal/mol:	13.29
Dipole, Da:	7.11
IP(EA), eV:	-8.66(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-ethyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-2,4-diamine

Drug info:

PubChemData

Smile

CC1=NC=C(C(=N1)N2C[C@H]([C@@H](C2)O)CC3=NC4=CC=CC=C4C=C3)C(C)C

DOS

IR

Vibrations