Geometry & MOs

Info

ID:	163792
PubChem CID:	74380283
Reduced:	PO7N8C24H27 (1)
Stoich.:	AB7C8D24E27 (1)
Weight, g/mol:	400.233522
ΔH_f, kcal/mol:	-251.17
Dipole, Da:	5.74
IP(EA), eV:	-9.29(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-6-methyl-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CC1=CC(=NC=C1)C2=NC=C(C=C2)CC(=O)NCNC3=C4C(=NC=N3)N(C=N4)C5CC(C(O5)COP(=O)(O)O)O

DOS

IR

Vibrations