Geometry & MOs

Info

ID:	43873
PubChem CID:	10321913
Reduced:	N2O2C13H13 (2)
Stoich.:	A2B2C13D13 (2)
Weight, g/mol:	458.141262
ΔH_f, kcal/mol:	-45.01
Dipole, Da:	6.8
IP(EA), eV:	-9.17(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[(3-ethylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid

Drug info:

PubChemData

Smile

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(N=C5)C#CCN(C)C

DOS

IR

Vibrations