Geometry & MOs

Info

ID:	137001
PubChem CID:	52135547
Reduced:	SO2N5C17H27 (1)
Stoich.:	AB2C5D17E27 (1)
Weight, g/mol:	365.188546
ΔH_f, kcal/mol:	-40.99
Dipole, Da:	7.69
IP(EA), eV:	-8.87(-0.32)
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-propyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CCCN1C(=NN=C1S[C@@H](C)C(=O)OCC)CCC2=C(N(N=C2)C)C

DOS

IR

Vibrations