Geometry & MOs

Info

ID:	303381
PubChem CID:	124489607
Reduced:	O2N5C25H37 (1)
Stoich.:	A2B5C25D37 (1)
Weight, g/mol:	269.131031
ΔH_f, kcal/mol:	-62.5
Dipole, Da:	3.6
IP(EA), eV:	-8.23(0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

Drug info:

PubChemData

Smile

CCC[C@@H](C(=O)NC1=CN(C=N1)C(C)(C)CN2CCCC2)N[C@@H]3CC4=CC=CC=C4OC3

DOS

IR

Vibrations