Geometry & MOs

Info

ID:	251631
PubChem CID:	103105489
Reduced:	ClN3O3C13H14 (1)
Stoich.:	AB3C3D13E14 (1)
Weight, g/mol:	293.093104
ΔH_f, kcal/mol:	-64.14
Dipole, Da:	3.6
IP(EA), eV:	-9.85(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-butyl-5-(4-chlorophenyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CC(CN1C(=C(N=N1)C(=O)OC)C2=CC=C(C=C2)Cl)O

DOS

IR

Vibrations