Geometry & MOs

Info

ID:	41423
PubChem CID:	8145856
Reduced:	ClO3N4C18H23 (1)
Stoich.:	AB3C4D18E23 (1)
Weight, g/mol:	396.198383
ΔH_f, kcal/mol:	-100.37
Dipole, Da:	4.45
IP(EA), eV:	-8.54(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,5-dimethyl-4-[[4-[(1R,2S)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole

Drug info:

PubChemData

Smile

CC(C)CN1C(=O)C(=O)N(C1=O)CN2CCN(CC2)C3=CC(=CC=C3)Cl

DOS

IR

Vibrations