Geometry & MOs

Info

ID:	120817
PubChem CID:	50745645
Reduced:	ClO3N4H23C25 (1)
Stoich.:	AB3C4D23E25 (1)
Weight, g/mol:	350.174276
ΔH_f, kcal/mol:	-5.58
Dipole, Da:	5.22
IP(EA), eV:	-9.33(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butyl-5-(4-methoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NC(=NN2C3=CC=C(C=C3)Cl)C(=O)N(CCO)CC4=CC=CC=C4

DOS

IR

Vibrations