Geometry & MOs

Info

ID:	445459
PubChem CID:	135267147
Reduced:	ClO2F6N8H29C35 (1)
Stoich.:	AB2C6D8E29F35 (1)
Weight, g/mol:	228.98507
ΔH_f, kcal/mol:	-157.99
Dipole, Da:	11.22
IP(EA), eV:	-9.32(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-5-methyl-2,3-dihydro-[1,2,4]triazolo[4,3-a]pyridin-3-ol

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=CC=C(N3C2=NN=C3N)Cl)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C([C@H]7CC[C@H]7C6(F)F)C(=N5)C(F)F)O

DOS

IR

Vibrations