Geometry & MOs

Info

ID:	252938
PubChem CID:	103115026
Reduced:	ClSO2N3C13H14 (1)
Stoich.:	ABC2D3E13F14 (1)
Weight, g/mol:	325.065176
ΔH_f, kcal/mol:	-21.57
Dipole, Da:	4.68
IP(EA), eV:	-9.2(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CSCCN1C(=C(N=N1)C(=O)O)CC2=CC=CC=C2Cl

DOS

IR

Vibrations