Geometry & MOs

Info

ID:	252147
PubChem CID:	103109427
Reduced:	N3O3C14H21 (1)
Stoich.:	A3B3C14D21 (1)
Weight, g/mol:	325.065176
ΔH_f, kcal/mol:	-59.2
Dipole, Da:	4.96
IP(EA), eV:	-9.9(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(chloromethyl)-1-(2-phenylsulfanylethyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCCC(C)(C(=O)NCC1=C(C(=CC=C1)[N+](=O)[O-])C)N

DOS

IR

Vibrations