Geometry & MOs

Info

ID:	138585
PubChem CID:	52388603
Reduced:	SN2O2C16H26 (1)
Stoich.:	AB2C2D16E26 (1)
Weight, g/mol:	347.201791
ΔH_f, kcal/mol:	-91.8
Dipole, Da:	2.88
IP(EA), eV:	-8.9(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-ium-1-yl]methyl]-2-propylsulfanylpyrimidine

Drug info:

PubChemData

Smile

CC1=C(SC=C1)CN(CC(C)C)C(=O)C[C@H]2CNCCO2

DOS

IR

Vibrations