Geometry & MOs

Info

ID:	247857
PubChem CID:	103077114
Reduced:	ClSN6C13H13 (1)
Stoich.:	ABC6D13E13 (1)
Weight, g/mol:	272.04986
ΔH_f, kcal/mol:	107.6
Dipole, Da:	6.81
IP(EA), eV:	-9.18(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]butan-1-ol

Drug info:

PubChemData

Smile

CC1=C(N=C(N=C1C)SC2=C(C(=NC3=NC=NN23)Cl)C)C

DOS

IR

Vibrations