Geometry & MOs

Info

ID:	252939
PubChem CID:	103115032
Reduced:	ClSO2N3C14H16 (1)
Stoich.:	ABC2D3E14F16 (1)
Weight, g/mol:	309.088019
ΔH_f, kcal/mol:	-28.07
Dipole, Da:	6.58
IP(EA), eV:	-8.96(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(2-chlorophenyl)methyl]-1-(3-hydroxy-2-methylpropyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CSCCCN1C(=C(N=N1)C(=O)O)CC2=CC=CC=C2Cl

DOS

IR

Vibrations