Geometry & MOs

Info

ID:	167311
PubChem CID:	74807455
Reduced:	N3O5C30H37 (1)
Stoich.:	A3B5C30D37 (1)
Weight, g/mol:	428.192035
ΔH_f, kcal/mol:	-173.81
Dipole, Da:	5.11
IP(EA), eV:	-8.9(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3-fluorophenyl)methyl-methyl-[[4-(oxolan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]azanium

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(CCN2CC3CCC(C(=O)N3)C(=O)NCC4=CC5=C(C=C4)OCO5)(C6=CC=CC=C6)O

DOS

IR

Vibrations