Geometry & MOs

Info

ID:	136994
PubChem CID:	52135277
Reduced:	SN5C15H23 (1)
Stoich.:	AB5C15D23 (1)
Weight, g/mol:	337.157246
ΔH_f, kcal/mol:	56.68
Dipole, Da:	5.2
IP(EA), eV:	-8.67(0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2R)-2-[[5-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CC1=C(C=NN1C)CCC2=NN=C(N2C)SC3CCCC3

DOS

IR

Vibrations