Geometry & MOs

Info

ID:	137000
PubChem CID:	52135546
Reduced:	SN5C17H27 (1)
Stoich.:	AB5C17D27 (1)
Weight, g/mol:	365.188546
ΔH_f, kcal/mol:	42.13
Dipole, Da:	3.42
IP(EA), eV:	-8.62(0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCN1C(=NN=C1SC2CCCC2)CCC3=C(N(N=C3)C)C

DOS

IR

Vibrations