Geometry & MOs

Info

ID:	252937
PubChem CID:	103115023
Reduced:	ClO2N3C15H18 (1)
Stoich.:	AB2C3D15E18 (1)
Weight, g/mol:	311.049526
ΔH_f, kcal/mol:	-40.35
Dipole, Da:	6.5
IP(EA), eV:	-9.68(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(CC)N1C(=C(N=N1)C(=O)O)CC2=CC=CC=C2Cl

DOS

IR

Vibrations