Geometry & MOs

Info

ID:	132777
PubChem CID:	51419351
Reduced:	ClS2N4O5H16C19 (1)
Stoich.:	AB2C4D5E16F19 (1)
Weight, g/mol:	358.182733
ΔH_f, kcal/mol:	-94.09
Dipole, Da:	8.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.106185
Charge, e:	0

Chem-info

IUPAC name:

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)NC(=O)CSC2=NC(=CC(=N2)[O-])NS(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations