Geometry & MOs

Info

ID:	289532
PubChem CID:	104359457
Reduced:	BrClON3C12H13 (1)
Stoich.:	ABCD3E12F13 (1)
Weight, g/mol:	343.0087
ΔH_f, kcal/mol:	9.02
Dipole, Da:	5.14
IP(EA), eV:	-9.85(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(3-bromo-2-chlorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol

Drug info:

PubChemData

Smile

CC(C)N1C(=NN=C1C2=C(C(=CC=C2)Br)Cl)CO

DOS

IR

Vibrations