Geometry & MOs

Info

ID:	244637
PubChem CID:	99368736
Reduced:	ClFSO2N3C25H31 (1)
Stoich.:	ABCD2E3F25G31 (1)
Weight, g/mol:	397.247775
ΔH_f, kcal/mol:	-92.5
Dipole, Da:	2.86
IP(EA), eV:	-8.59(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3S)-1-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]piperidin-3-yl]butanamide

Drug info:

PubChemData

Smile

C[C@H]1CN(CCO1)[C@@H](CNC(=O)C2=CC=C(C=C2)CN3CCSCC3)C4=C(C=CC=C4Cl)F

DOS

IR

Vibrations