Geometry & MOs

Info

ID:	137002
PubChem CID:	52135548
Reduced:	SO2N5C17H27 (1)
Stoich.:	AB2C5D17E27 (1)
Weight, g/mol:	369.198717
ΔH_f, kcal/mol:	-43.64
Dipole, Da:	4.6
IP(EA), eV:	-9.08(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]-5-(2-phenylethylsulfanyl)-4-propyl-1,2,4-triazole

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations