Geometry & MOs

Info

ID:	133206
PubChem CID:	51493296
Reduced:	OSN5C22H32 (1)
Stoich.:	ABC5D22E32 (1)
Weight, g/mol:	414.142228
ΔH_f, kcal/mol:	18.94
Dipole, Da:	6.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.872232
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-phenyl-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1CCCCC1)SC2=NN=C(N2C3=CC=CC=C3)C[NH+]4CCCC4

DOS

IR

Vibrations