Geometry & MOs

Info

ID:	446152
PubChem CID:	135272739
Reduced:	SN8H16C17 (1)
Stoich.:	AB8C16D17 (1)
Weight, g/mol:	435.147744
ΔH_f, kcal/mol:	159.36
Dipole, Da:	5.91
IP(EA), eV:	-9.18(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-[(6-ethylpyridin-2-yl)methyl]triazol-4-yl]-6-(3-methylsulfonylphenyl)pyrimidin-2-amine

Drug info:

PubChemData

Smile

CCC1=NC(=CC=C1)CN2C=C(N=N2)C3=CC(=NC(=N3)N)C4=NC=CS4

DOS

IR

Vibrations