Geometry & MOs

Info

ID:	416903
PubChem CID:	135090746
Reduced:	NSO3C18H21 (1)
Stoich.:	ABC3D18E21 (1)
Weight, g/mol:	247.154544
ΔH_f, kcal/mol:	-86.17
Dipole, Da:	6.84
IP(EA), eV:	-9.22(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(C[C@H]([C@@]1(CC2=CC=CC=C2)C(=O)O)O)CC3=CSC=C3

DOS

IR

Vibrations