Geometry & MOs

Info

ID:	135482
PubChem CID:	51878725
Reduced:	SO2N3C21H23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	381.151098
ΔH_f, kcal/mol:	19.23
Dipole, Da:	2.43
IP(EA), eV:	-8.47(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-(4-ethylphenyl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C(=O)[C@@H](C)SC2=NN=C(N2CC=C)C3=C(OC=C3)C

DOS

IR

Vibrations