Geometry & MOs

Info

ID:	137008
PubChem CID:	52136652
Reduced:	ClSO2N8C17H21 (1)
Stoich.:	ABC2D8E17F21 (1)
Weight, g/mol:	357.102624
ΔH_f, kcal/mol:	26.28
Dipole, Da:	9.19
IP(EA), eV:	-8.44(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[[5-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

Drug info:

PubChemData

Smile

CCOC(=O)C1=CN=C(N=C1CSC2=NN=C(N2C)C3=NN(C(=C3Cl)C)C)NC

DOS

IR

Vibrations