Geometry & MOs

Info

ID:	197353
PubChem CID:	78955294
Reduced:	N6C13H16 (1)
Stoich.:	A6B13C16 (1)
Weight, g/mol:	201.030504
ΔH_f, kcal/mol:	101.23
Dipole, Da:	4.07
IP(EA), eV:	-8.57(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[(E)-3-chloroprop-2-enyl]-1,2,4-triazole-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC2=NC=NN2C(=C1)NCCC3=CN(N=C3)C

DOS

IR

Vibrations