Geometry & MOs

Info

ID:	137176
PubChem CID:	52166352
Reduced:	N3O3C23H25 (1)
Stoich.:	A3B3C23D25 (1)
Weight, g/mol:	448.03171
ΔH_f, kcal/mol:	-56.8
Dipole, Da:	4.93
IP(EA), eV:	-8.44(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-amino-4-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CC1CCN(CC1)C2=NC=C(C(=N2)COC3=CC=CC4=CC=CC=C43)C(=O)OC

DOS

IR

Vibrations