Geometry & MOs

Info

ID:	86090
PubChem CID:	49881769
Reduced:	ClO2S2N4H23C26 (1)
Stoich.:	AB2C2D4E23F26 (1)
Weight, g/mol:	383.112605
ΔH_f, kcal/mol:	33.85
Dipole, Da:	7.44
IP(EA), eV:	-8.93(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3)CSC4=CC=CC=C4

DOS

IR

Vibrations