Geometry & MOs

Info

ID:	252935
PubChem CID:	103115012
Reduced:	ClO2N3C12H12 (1)
Stoich.:	AB2C3D12E12 (1)
Weight, g/mol:	293.093104
ΔH_f, kcal/mol:	-28.27
Dipole, Da:	6.34
IP(EA), eV:	-10.0(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=C(N=N1)C(=O)O)CC2=CC=CC=C2Cl

DOS

IR

Vibrations