Geometry & MOs

Info

ID:	244388
PubChem CID:	99350559
Reduced:	O2S2N5C20H23 (1)
Stoich.:	A2B2C5D20E23 (1)
Weight, g/mol:	429.129317
ΔH_f, kcal/mol:	17.45
Dipole, Da:	2.7
IP(EA), eV:	-7.98(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2CC[C@@H](C2)CNC(=O)CN3C(=NNC3=S)C4=CC=CS4

DOS

IR

Vibrations