Geometry & MOs

Info

ID:	251689
PubChem CID:	103106027
Reduced:	SN3O3C14H21 (1)
Stoich.:	AB3C3D14E21 (1)
Weight, g/mol:	281.097583
ΔH_f, kcal/mol:	-94.62
Dipole, Da:	5.15
IP(EA), eV:	-8.74(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[(2,6-difluorophenyl)methyl]-5-ethyltriazole-4-carboxylate

Drug info:

PubChemData

Smile

CCC1=C(N=NN1C2CCOC3(C2)CCSC3)C(=O)OC

DOS

IR

Vibrations