Geometry & MOs

Info

ID:	67821
PubChem CID:	46507242
Reduced:	SN3O4H13C17 (1)
Stoich.:	AB3C4D13E17 (1)
Weight, g/mol:	341.109959
ΔH_f, kcal/mol:	-76.36
Dipole, Da:	4.61
IP(EA), eV:	-8.36(-1.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (1E)-N-[5-carbamoyl-3-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanimidate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)N2C(=O)C3=C(C4=C(S3)N=CC=C4)NC2=O)OC

DOS

IR

Vibrations