Geometry & MOs

Info

ID:	253029
PubChem CID:	103115586
Reduced:	O2N5C14H19 (1)
Stoich.:	A2B5C14D19 (1)
Weight, g/mol:	257.072431
ΔH_f, kcal/mol:	-19.77
Dipole, Da:	5.95
IP(EA), eV:	-9.73(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,2-difluoroethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1CCC(CC1)N2C(=C(N=N2)C(=O)O)C3=CN=CN3C

DOS

IR

Vibrations