Geometry & MOs

Info

ID:	252880
PubChem CID:	103114751
Reduced:	BrClN2O2H14C15 (1)
Stoich.:	ABC2D2E14F15 (1)
Weight, g/mol:	289.142641
ΔH_f, kcal/mol:	28.39
Dipole, Da:	5.21
IP(EA), eV:	-9.68(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 1-(3-hydroxybutyl)-5-methyltriazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])CNCC2=C(C=C(C=C2)Br)Cl

DOS

IR

Vibrations