Geometry & MOs

Info

ID:	58900
PubChem CID:	24715184
Reduced:	O2N3C18H21 (1)
Stoich.:	A2B3C18D21 (1)
Weight, g/mol:	277.088498
ΔH_f, kcal/mol:	-27.5
Dipole, Da:	6.14
IP(EA), eV:	-9.26(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2C=CC(=C2C(=O)NCCCOC)C#N)C

DOS

IR

Vibrations