Geometry & MOs

Info

ID:	134090
PubChem CID:	51642140
Reduced:	ClFSO2N3H20C22 (1)
Stoich.:	ABCD2E3F20G22 (1)
Weight, g/mol:	399.134066
ΔH_f, kcal/mol:	-28.76
Dipole, Da:	7.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.881421
Charge, e:	0

Chem-info

IUPAC name:

N-[(3S)-1-benzylpyrrolidin-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

C[NH+](CC1=CC(=C(C=C1)OC)F)CC2=NC3=C(C(=CS3)C4=CC=CC=C4Cl)C(=O)N2

DOS

IR

Vibrations