Geometry & MOs

Info

ID:	135474
PubChem CID:	51877634
Reduced:	SO3N5C22H33 (1)
Stoich.:	AB3C5D22E33 (1)
Weight, g/mol:	377.157326
ΔH_f, kcal/mol:	-143.47
Dipole, Da:	4.66
IP(EA), eV:	-9.15(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

Drug info:

PubChemData

Smile

CCCN1C2=C(C(=NC(=N2)C(C)C)SCC(=O)N3C[C@@H](C[C@H](C3)C)C)C(=O)N(C1=O)C

DOS

IR

Vibrations