Geometry & MOs

Info

ID:	135662
PubChem CID:	51911996
Reduced:	Cl2O3N5H13C17 (1)
Stoich.:	A2B3C5D13E17 (1)
Weight, g/mol:	464.235831
ΔH_f, kcal/mol:	-10.76
Dipole, Da:	6.56
IP(EA), eV:	-9.15(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=C(C=C(C=C1)Cl)Cl)OC(=O)C2=CC(=CC=C2)N3C=NN=N3

DOS

IR

Vibrations