Geometry & MOs

Info

ID:	126516
PubChem CID:	50967136
Reduced:	ClON4C18H23 (1)
Stoich.:	ABC4D18E23 (1)
Weight, g/mol:	249.104817
ΔH_f, kcal/mol:	-1.93
Dipole, Da:	7.3
IP(EA), eV:	-9.21(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methylsulfanyl]pyrimidine

Drug info:

PubChemData

Smile

CC(C)N1CCN2C(=CC(=N2)C(=O)NCCC3=CC=C(C=C3)Cl)C1

DOS

IR

Vibrations