Geometry & MOs

Info

ID:	57861
PubChem CID:	24277897
Reduced:	ON2H7C8 (2)
Stoich.:	AB2C7D8 (2)
Weight, g/mol:	339.104148
ΔH_f, kcal/mol:	26.22
Dipole, Da:	7.76
IP(EA), eV:	-9.96(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-ethylphenyl)-5-(phenylsulfanylmethyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)N2C(=C(N=N2)C(=O)O)C3=CC=NC=C3

DOS

IR

Vibrations