Geometry & MOs

Info

ID:	197354
PubChem CID:	78955744
Reduced:	ClO2N3C7H8 (1)
Stoich.:	AB2C3D7E8 (1)
Weight, g/mol:	253.179027
ΔH_f, kcal/mol:	-16.74
Dipole, Da:	4.74
IP(EA), eV:	-10.52(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-nonyl-1,2,4-triazole-3-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=NN(C=N1)C/C=C/Cl

DOS

IR

Vibrations