Geometry & MOs

Info

ID:	149673
PubChem CID:	53789347
Reduced:	S4N5O5C20H23 (1)
Stoich.:	A4B5C5D20E23 (1)
Weight, g/mol:	252.00106
ΔH_f, kcal/mol:	-77.55
Dipole, Da:	6.05
IP(EA), eV:	-8.89(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-5-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine

Drug info:

PubChemData

Smile

CCC1=C(N(N=N1)CC)SCC2=C(N3[C@H](C(C3=O)NC(=O)CS(=O)C4=CC=CS4)SC2)C(=O)O

DOS

IR

Vibrations