Geometry & MOs

Info

ID:	222547
PubChem CID:	85305505
Reduced:	O2N4C21H29 (1)
Stoich.:	A2B4C21D29 (1)
Weight, g/mol:	368.23246
ΔH_f, kcal/mol:	-49.19
Dipole, Da:	6.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771833
Charge, e:	0

Chem-info

IUPAC name:

3-[7-(methylamino)-5-phenyltriazolo[4,5-d]pyrimidin-3-yl]nonan-2-ol

Drug info:

PubChemData

Smile

CCCN1C(=O)C2C(=[N+](C1=O)CCC)N(C(=N2)C(C)C)CC3=CC=CC=C3

DOS

IR

Vibrations