Geometry & MOs

Info

ID:	56552
PubChem CID:	17436239
Reduced:	N4O5C24H28 (1)
Stoich.:	A4B5C24D28 (1)
Weight, g/mol:	404.070989
ΔH_f, kcal/mol:	-213.23
Dipole, Da:	3.84
IP(EA), eV:	-9.12(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one

Drug info:

PubChemData

Smile

C1COC2=CC=CC=C2C13C(=O)N(C(=O)N3)CC(=O)NC(=O)NC45CC6CC(C4)CC(C6)C5

DOS

IR

Vibrations